1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C23H24N8O — CID 170387973

IUPAC1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Cc2ncnc(N)c2/C(C#Cc2ccc3nc(C)[nH]c3c2)=N\N)C1
InChIInChI=1S/C23H24N8O/c1-3-21(32)31-9-8-16(12-31)11-20-22(23(24)27-13-26-20)18(30-25)7-5-15-4-6-17-19(10-15)29-14(2)28-17/h3-4,6,10,13,16H,1,8-9,11-12,25H2,2H3,(H,28,29)(H2,24,26,27)/b30-18-/t16-/m1/s1
InChIKeyVESJNXVQRSSBGN-UYZRSVTCSA-N
MW428.50 g/mol
LogP1.54
Rot. Bonds4

About 1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170387973) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID170387973
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Cc2ncnc(N)c2/C(C#Cc2ccc3nc(C)[nH]c3c2)=N\N)C1
InChIInChI=1S/C23H24N8O/c1-3-21(32)31-9-8-16(12-31)11-20-22(23(24)27-13-26-20)18(30-25)7-5-15-4-6-17-19(10-15)29-14(2)28-17/h3-4,6,10,13,16H,1,8-9,11-12,25H2,2H3,(H,28,29)(H2,24,26,27)/b30-18-/t16-/m1/s1
InChIKeyVESJNXVQRSSBGN-UYZRSVTCSA-N
XLogP1.54
TPSA139.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[4-amino-5-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-ium-7-ylidene]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 170387993
1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170387924
1-[3-[[[(4-amino-6-methylpyrimidin-5-yl)-phenylmethylidene]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 88960655
1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 159512227
1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 118519689
1-[(3S)-3-[4-amino-5-[2-[2-(azetidin-1-yl)-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166973299
1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 162728758
1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166973313
1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 161058598
1-[3-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155310210
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one
CID 176733171

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 170387973) is 1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Cc2ncnc(N)c2/C(C#Cc2ccc3nc(C)[nH]c3c2)=N\N)C1.
What is the InChIKey of 1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VESJNXVQRSSBGN-UYZRSVTCSA-N. The full InChI is InChI=1S/C23H24N8O/c1-3-21(32)31-9-8-16(12-31)11-20-22(23(24)27-13-26-20)18(30-25)7-5-15-4-6-17-19(10-15)29-14(2)28-17/h3-4,6,10,13,16H,1,8-9,11-12,25H2,2H3,(H,28,29)(H2,24,26,27)/b30-18-/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 428.50 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[6-amino-5-[3-(2-methyl-3H-benzimidazol-5-yl)prop-2-ynehydrazonoyl]pyrimidin-4-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170387973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).