2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine

C21H33FN4 — CID 158550881

IUPAC2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2c(n1)C(CCCCCN1CC[C@H](F)C1)=C(C)C2
InChIInChI=1S/C21H33FN4/c1-3-4-9-19-24-20-17(15(2)13-18(20)21(23)25-19)8-6-5-7-11-26-12-10-16(22)14-26/h16H,3-14H2,1-2H3,(H2,23,24,25)/t16-/m0/s1
InChIKeyHPRVXMQHTJDTKQ-INIZCTEOSA-N
MW360.52 g/mol
LogP4.34
Rot. Bonds9

About 2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine

2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 158550881) has the molecular formula C21H33FN4 and a molecular weight of 360.52 g/mol. Its IUPAC name is 2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine
PubChem CID158550881
Molecular FormulaC21H33FN4
Molecular Weight360.52 g/mol
Exact Mass360.27
IUPAC Name2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2c(n1)C(CCCCCN1CC[C@H](F)C1)=C(C)C2
InChIInChI=1S/C21H33FN4/c1-3-4-9-19-24-20-17(15(2)13-18(20)21(23)25-19)8-6-5-7-11-26-12-10-16(22)14-26/h16H,3-14H2,1-2H3,(H2,23,24,25)/t16-/m0/s1
InChIKeyHPRVXMQHTJDTKQ-INIZCTEOSA-N
XLogP4.34
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 135271038
5-hexyl-N,N,4-trimethyl-6-pyrrolidin-1-yl-pyrimidin-2-amine
CID 5276767
2,4-Pyrimidinediamine, 5-hexyl-6-methyl-N,N'-dioctyl-
CID 5276773
5-hexyl-4-methyl-N-octyl-6-pyrrolidin-1-yl-pyrimidin-2-amine
CID 5276774
N4-[3-(diethylamino)propyl]-5-hexyl-6-methyl-N2-octyl-pyrimidine-2,4-diamine
CID 5276776
5-(4-Fluorophenyl)-4-propyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 121332329
2-butyl-7-[6-(4-fluoropiperidin-1-yl)hexyl]-5H-cyclopenta[d]pyrimidin-4-amine
CID 146877597
2-butyl-7-[6-[(3R)-3-fluoropyrrolidin-1-yl]hexyl]-5H-cyclopenta[d]pyrimidin-4-amine
CID 147050962
2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-5H-cyclopenta[d]pyrimidin-4-amine
CID 149039299
2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 157181017
2-butyl-7-[6-[(3S)-3-fluoropyrrolidin-1-yl]hexyl]-5H-cyclopenta[d]pyrimidin-4-amine
CID 157295458
2-butyl-7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine
CID 158550882

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine?
The IUPAC name of 2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine (CID 158550881) is 2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine?
The canonical SMILES for 2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine is CCCCc1nc(N)c2c(n1)C(CCCCCN1CC[C@H](F)C1)=C(C)C2.
What is the InChIKey of 2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine?
The InChIKey is HPRVXMQHTJDTKQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H33FN4/c1-3-4-9-19-24-20-17(15(2)13-18(20)21(23)25-19)8-6-5-7-11-26-12-10-16(22)14-26/h16H,3-14H2,1-2H3,(H2,23,24,25)/t16-/m0/s1.
What are the key properties of 2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine?
2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 360.52 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 158550881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).