N-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

C18H29N7O3 — CID 87695036

IUPACN-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCCc1nc(NC2CC2)nc(N(N)C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
InChIInChI=1S/C18H29N7O3/c1-2-15-21-17(20-14-7-8-14)23-18(22-15)25(19)16(27)13(10-24(28)11-26)9-12-5-3-4-6-12/h11-14,28H,2-10,19H2,1H3,(H,20,21,22,23)/t13-/m1/s1
InChIKeySDLMJLCVVNHGKW-CYBMUJFWSA-N
MW391.48 g/mol
LogP1.26
Rot. Bonds10

About N-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

N-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 87695036) has the molecular formula C18H29N7O3 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID87695036
Molecular FormulaC18H29N7O3
Molecular Weight391.48 g/mol
Exact Mass391.23
IUPAC NameN-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCCc1nc(NC2CC2)nc(N(N)C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
InChIInChI=1S/C18H29N7O3/c1-2-15-21-17(20-14-7-8-14)23-18(22-15)25(19)16(27)13(10-24(28)11-26)9-12-5-3-4-6-12/h11-14,28H,2-10,19H2,1H3,(H,20,21,22,23)/t13-/m1/s1
InChIKeySDLMJLCVVNHGKW-CYBMUJFWSA-N
XLogP1.26
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 87695036) is N-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is CCc1nc(NC2CC2)nc(N(N)C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1.
What is the InChIKey of N-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is SDLMJLCVVNHGKW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H29N7O3/c1-2-15-21-17(20-14-7-8-14)23-18(22-15)25(19)16(27)13(10-24(28)11-26)9-12-5-3-4-6-12/h11-14,28H,2-10,19H2,1H3,(H,20,21,22,23)/t13-/m1/s1.
What are the key properties of N-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 391.48 g/mol, XLogP of 1.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[amino-[4-(cyclopropylamino)-6-ethyl-1,3,5-triazin-2-yl]amino]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 87695036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).