2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine

C15H21N5O2 — CID 100899595

IUPAC2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(N2CCC[C@H]3CCC[C@H]32)nc1NC1CC1
InChIInChI=1S/C15H21N5O2/c21-20(22)13-9-16-15(18-14(13)17-11-6-7-11)19-8-2-4-10-3-1-5-12(10)19/h9-12H,1-8H2,(H,16,17,18)/t10-,12-/m1/s1
InChIKeyYNJYFUXYEHPFQG-ZYHUDNBSSA-N
MW303.37 g/mol
LogP2.73
Rot. Bonds4

About 2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine

2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine (PubChem CID 100899595) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine
PubChem CID100899595
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(N2CCC[C@H]3CCC[C@H]32)nc1NC1CC1
InChIInChI=1S/C15H21N5O2/c21-20(22)13-9-16-15(18-14(13)17-11-6-7-11)19-8-2-4-10-3-1-5-12(10)19/h9-12H,1-8H2,(H,16,17,18)/t10-,12-/m1/s1
InChIKeyYNJYFUXYEHPFQG-ZYHUDNBSSA-N
XLogP2.73
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine
CID 94438287
1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol
CID 134010437
[1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-4-yl]methanol
CID 60504541
ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate
CID 134007614
4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol
CID 21081058
(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 122059846
2-(2-cyclopentylpyrrolidin-1-yl)pyrimidine-5-carbaldehyde
CID 113387652
4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 97010356
N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine
CID 55988292
5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine
CID 114045369
[(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
CID 95774895
[(1S,2R)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
CID 95774894

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine?
The IUPAC name of 2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine (CID 100899595) is 2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine is O=[N+]([O-])c1cnc(N2CCC[C@H]3CCC[C@H]32)nc1NC1CC1.
What is the InChIKey of 2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine?
The InChIKey is YNJYFUXYEHPFQG-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H21N5O2/c21-20(22)13-9-16-15(18-14(13)17-11-6-7-11)19-8-2-4-10-3-1-5-12(10)19/h9-12H,1-8H2,(H,16,17,18)/t10-,12-/m1/s1.
What are the key properties of 2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine?
2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine has a molecular weight of 303.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 100899595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).