2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine

C21H23N7 — CID 147004839

IUPAC2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nccc(NC2=NCC(CC3CC3)=C2)n1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H23N7/c1-13(16-4-5-17-18(10-16)25-12-24-17)26-21-22-7-6-19(28-21)27-20-9-15(11-23-20)8-14-2-3-14/h4-7,9-10,12-14H,2-3,8,11H2,1H3,(H,24,25)(H2,22,23,26,27,28)/t13-/m0/s1
InChIKeyASSVYSXHYVHXLE-ZDUSSCGKSA-N
MW373.46 g/mol
LogP4.08
Rot. Bonds6

About 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine

2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine (PubChem CID 147004839) has the molecular formula C21H23N7 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine
PubChem CID147004839
Molecular FormulaC21H23N7
Molecular Weight373.46 g/mol
Exact Mass373.20
IUPAC Name2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nccc(NC2=NCC(CC3CC3)=C2)n1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H23N7/c1-13(16-4-5-17-18(10-16)25-12-24-17)26-21-22-7-6-19(28-21)27-20-9-15(11-23-20)8-14-2-3-14/h4-7,9-10,12-14H,2-3,8,11H2,1H3,(H,24,25)(H2,22,23,26,27,28)/t13-/m0/s1
InChIKeyASSVYSXHYVHXLE-ZDUSSCGKSA-N
XLogP4.08
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-N-[(1R)-1-(1H-indol-5-yl)ethyl]pyrimidine-2,4-diamine
CID 161353442
cyclopropane;2-N-[1-(1H-indol-5-yl)ethyl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 144535863
2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 86210860
2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 161155439
6-pentan-3-yl-1H-benzimidazole
CID 134401277
N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146665102
4-[amino(3H-benzimidazol-5-yl)methyl]cyclohexan-1-amine
CID 116937177
N-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide
CID 170970468
CID 157410638
CID 157410638
2-(3H-benzimidazol-5-yl)-2-(methylamino)acetaldehyde
CID 116954226
2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetonitrile
CID 116909829
5-(3H-benzimidazol-5-yl)-5-(dimethylamino)pentan-2-one
CID 116910664

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine (CID 147004839) is 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine is C[C@H](Nc1nccc(NC2=NCC(CC3CC3)=C2)n1)c1ccc2nc[nH]c2c1.
What is the InChIKey of 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is ASSVYSXHYVHXLE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N7/c1-13(16-4-5-17-18(10-16)25-12-24-17)26-21-22-7-6-19(28-21)27-20-9-15(11-23-20)8-14-2-3-14/h4-7,9-10,12-14H,2-3,8,11H2,1H3,(H,24,25)(H2,22,23,26,27,28)/t13-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine?
2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 373.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 147004839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).