2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile

C30H42N10O2S — CID 178105921

IUPAC2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile
SMILESCCCc1sc(N)c(C#N)c1C1COCc2c(-c3nc(N(N)CC4CCCN4C)c(N)c(N4CCCC(C)C4)n3)noc21
InChIInChI=1S/C30H42N10O2S/c1-4-7-22-23(19(12-31)27(33)43-22)20-15-41-16-21-25(37-42-26(20)21)28-35-29(39-11-5-8-17(2)13-39)24(32)30(36-28)40(34)14-18-9-6-10-38(18)3/h17-18,20H,4-11,13-16,32-34H2,1-3H3
InChIKeyRBXFYSUUOGUYEX-UHFFFAOYSA-N
MW606.80 g/mol
LogP3.85
Rot. Bonds8

About 2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile

2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile (PubChem CID 178105921) has the molecular formula C30H42N10O2S and a molecular weight of 606.80 g/mol. Its IUPAC name is 2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile
PubChem CID178105921
Molecular FormulaC30H42N10O2S
Molecular Weight606.80 g/mol
Exact Mass606.32
IUPAC Name2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile
SMILESCCCc1sc(N)c(C#N)c1C1COCc2c(-c3nc(N(N)CC4CCCN4C)c(N)c(N4CCCC(C)C4)n3)noc21
InChIInChI=1S/C30H42N10O2S/c1-4-7-22-23(19(12-31)27(33)43-22)20-15-41-16-21-25(37-42-26(20)21)28-35-29(39-11-5-8-17(2)13-39)24(32)30(36-28)40(34)14-18-9-6-10-38(18)3/h17-18,20H,4-11,13-16,32-34H2,1-3H3
InChIKeyRBXFYSUUOGUYEX-UHFFFAOYSA-N
XLogP3.85
TPSA172.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile with MolForge

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Related Compounds

2'-amino-3-[5-amino-4-[amino-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105291
2'-amino-3-[5-amino-4-[amino-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105450
2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105459
(7S)-2'-amino-3-[3-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-7-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-5-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105688
2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-(methylamino)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104738
2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-[(2-hydroxy-2-methylpropyl)-methylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104769
2-amino-5-[3-[3-[(7R)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]propyl]thiophene-3-carbonitrile
CID 178104881
2-amino-4-[3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile
CID 178104982
2-Amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
CID 178104987
methyl 2-[7-(5-amino-4-cyano-2-propylthiophen-3-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethylamino)-6-(3-methylpiperidin-1-yl)pyrimidine-5-carboximidate
CID 178105030
2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105232
2-Amino-4-[3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
CID 178105266

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile (CID 178105921) is 2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile is CCCc1sc(N)c(C#N)c1C1COCc2c(-c3nc(N(N)CC4CCCN4C)c(N)c(N4CCCC(C)C4)n3)noc21.
What is the InChIKey of 2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile?
The InChIKey is RBXFYSUUOGUYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N10O2S/c1-4-7-22-23(19(12-31)27(33)43-22)20-15-41-16-21-25(37-42-26(20)21)28-35-29(39-11-5-8-17(2)13-39)24(32)30(36-28)40(34)14-18-9-6-10-38(18)3/h17-18,20H,4-11,13-16,32-34H2,1-3H3.
What are the key properties of 2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile?
2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile has a molecular weight of 606.80 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[5-amino-4-[amino-[(1-methylpyrrolidin-2-yl)methyl]amino]-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-7-yl]-5-propylthiophene-3-carbonitrile is sourced from PubChem (CID 178105921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).