N-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine

C25H32N6OS — CID 166901822

IUPACN-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESC=N/C(=C\C=C/C)c1nc(NC2CCC(OC)C2)c2c(C)c(-c3ccn(C(C)C)n3)sc2n1
InChIInChI=1S/C25H32N6OS/c1-7-8-9-20(26-5)23-28-24(27-17-10-11-18(14-17)32-6)21-16(4)22(33-25(21)29-23)19-12-13-31(30-19)15(2)3/h7-9,12-13,15,17-18H,5,10-11,14H2,1-4,6H3,(H,27,28,29)/b8-7-,20-9-
InChIKeyPFQVBXBEZREGKC-JMTXFFGASA-N
MW464.64 g/mol
LogP6.04
Rot. Bonds8

About N-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine

N-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 166901822) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is N-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID166901822
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC NameN-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESC=N/C(=C\C=C/C)c1nc(NC2CCC(OC)C2)c2c(C)c(-c3ccn(C(C)C)n3)sc2n1
InChIInChI=1S/C25H32N6OS/c1-7-8-9-20(26-5)23-28-24(27-17-10-11-18(14-17)32-6)21-16(4)22(33-25(21)29-23)19-12-13-31(30-19)15(2)3/h7-9,12-13,15,17-18H,5,10-11,14H2,1-4,6H3,(H,27,28,29)/b8-7-,20-9-
InChIKeyPFQVBXBEZREGKC-JMTXFFGASA-N
XLogP6.04
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine (CID 166901822) is N-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine is C=N/C(=C\C=C/C)c1nc(NC2CCC(OC)C2)c2c(C)c(-c3ccn(C(C)C)n3)sc2n1.
What is the InChIKey of N-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is PFQVBXBEZREGKC-JMTXFFGASA-N. The full InChI is InChI=1S/C25H32N6OS/c1-7-8-9-20(26-5)23-28-24(27-17-10-11-18(14-17)32-6)21-16(4)22(33-25(21)29-23)19-12-13-31(30-19)15(2)3/h7-9,12-13,15,17-18H,5,10-11,14H2,1-4,6H3,(H,27,28,29)/b8-7-,20-9-.
What are the key properties of N-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine?
N-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 464.64 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxycyclopentyl)-5-methyl-2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6-(1-propan-2-ylpyrazol-3-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166901822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).