2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide

C20H29N7O3 — CID 59199847

IUPAC2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESCOC[C@H](N)CNc1ncc(C(N)=O)c(Nc2ccc(N3CCOCC3)c(C)c2)n1
InChIInChI=1S/C20H29N7O3/c1-13-9-15(3-4-17(13)27-5-7-30-8-6-27)25-19-16(18(22)28)11-24-20(26-19)23-10-14(21)12-29-2/h3-4,9,11,14H,5-8,10,12,21H2,1-2H3,(H2,22,28)(H2,23,24,25,26)/t14-/m1/s1
InChIKeyPDAKVWCKPMJPFG-CQSZACIVSA-N
MW415.50 g/mol
LogP0.85
Rot. Bonds9

About 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide

2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (PubChem CID 59199847) has the molecular formula C20H29N7O3 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
PubChem CID59199847
Molecular FormulaC20H29N7O3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC Name2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESCOC[C@H](N)CNc1ncc(C(N)=O)c(Nc2ccc(N3CCOCC3)c(C)c2)n1
InChIInChI=1S/C20H29N7O3/c1-13-9-15(3-4-17(13)27-5-7-30-8-6-27)25-19-16(18(22)28)11-24-20(26-19)23-10-14(21)12-29-2/h3-4,9,11,14H,5-8,10,12,21H2,1-2H3,(H2,22,28)(H2,23,24,25,26)/t14-/m1/s1
InChIKeyPDAKVWCKPMJPFG-CQSZACIVSA-N
XLogP0.85
TPSA140.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (CID 59199847) is 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is COC[C@H](N)CNc1ncc(C(N)=O)c(Nc2ccc(N3CCOCC3)c(C)c2)n1.
What is the InChIKey of 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is PDAKVWCKPMJPFG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29N7O3/c1-13-9-15(3-4-17(13)27-5-7-30-8-6-27)25-19-16(18(22)28)11-24-20(26-19)23-10-14(21)12-29-2/h3-4,9,11,14H,5-8,10,12,21H2,1-2H3,(H2,22,28)(H2,23,24,25,26)/t14-/m1/s1.
What are the key properties of 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 0.85, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(3-methyl-4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 59199847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).