3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide

C24H29N9O — CID 44543081

IUPAC3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(C(=O)NC(C)C)c4)NC#N)[C@@H](C)C3)c12
InChIInChI=1S/C24H29N9O/c1-15(2)30-23(34)18-6-5-7-19(10-18)31-24(27-13-25)33-9-8-32(12-17(33)4)22-20-16(3)11-26-21(20)28-14-29-22/h5-7,10-11,14-15,17H,8-9,12H2,1-4H3,(H,27,31)(H,30,34)(H,26,28,29)/t17-/m0/s1
InChIKeySHQFPLWVQBAKMP-KRWDZBQOSA-N
MW459.56 g/mol
LogP2.67
Rot. Bonds4

About 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide

3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide (PubChem CID 44543081) has the molecular formula C24H29N9O and a molecular weight of 459.56 g/mol. Its IUPAC name is 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide
PubChem CID44543081
Molecular FormulaC24H29N9O
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Name3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(C(=O)NC(C)C)c4)NC#N)[C@@H](C)C3)c12
InChIInChI=1S/C24H29N9O/c1-15(2)30-23(34)18-6-5-7-19(10-18)31-24(27-13-25)33-9-8-32(12-17(33)4)22-20-16(3)11-26-21(20)28-14-29-22/h5-7,10-11,14-15,17H,8-9,12H2,1-4H3,(H,27,31)(H,30,34)(H,26,28,29)/t17-/m0/s1
InChIKeySHQFPLWVQBAKMP-KRWDZBQOSA-N
XLogP2.67
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide (CID 44543081) is 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide is Cc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(C(=O)NC(C)C)c4)NC#N)[C@@H](C)C3)c12.
What is the InChIKey of 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide?
The InChIKey is SHQFPLWVQBAKMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N9O/c1-15(2)30-23(34)18-6-5-7-19(10-18)31-24(27-13-25)33-9-8-32(12-17(33)4)22-20-16(3)11-26-21(20)28-14-29-22/h5-7,10-11,14-15,17H,8-9,12H2,1-4H3,(H,27,31)(H,30,34)(H,26,28,29)/t17-/m0/s1.
What are the key properties of 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide?
3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide has a molecular weight of 459.56 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 44543081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).