(4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol

C23H29FN4O2 — CID 159665855

IUPAC(4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol
SMILESCCCCOc1nc(N)c2c(n1)C(C(O)c1ccc(CN3CCC(F)C3)cc1)=CC2
InChIInChI=1S/C23H29FN4O2/c1-2-3-12-30-23-26-20-18(8-9-19(20)22(25)27-23)21(29)16-6-4-15(5-7-16)13-28-11-10-17(24)14-28/h4-8,17,21,29H,2-3,9-14H2,1H3,(H2,25,26,27)
InChIKeyKYCCVYQKMRIBFR-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.45
Rot. Bonds8

About (4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol

(4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol (PubChem CID 159665855) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is (4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol.

Molecular Properties

Compound Name(4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol
PubChem CID159665855
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name(4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol
SMILESCCCCOc1nc(N)c2c(n1)C(C(O)c1ccc(CN3CCC(F)C3)cc1)=CC2
InChIInChI=1S/C23H29FN4O2/c1-2-3-12-30-23-26-20-18(8-9-19(20)22(25)27-23)21(29)16-6-4-15(5-7-16)13-28-11-10-17(24)14-28/h4-8,17,21,29H,2-3,9-14H2,1H3,(H2,25,26,27)
InChIKeyKYCCVYQKMRIBFR-UHFFFAOYSA-N
XLogP3.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol
CID 157064204
(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol
CID 137472287
2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine
CID 158570682
8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
CID 167226318
2-butoxy-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-6,7-dihydro-5H-pteridin-4-amine
CID 126581989
4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147112630
4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 146187717
(2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde
CID 89239465
4-amino-2-butoxy-7-[[4-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234497
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
CID 134382172
(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine
CID 68965269
(3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine
CID 94339773

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol?
The IUPAC name of (4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol (CID 159665855) is (4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol.
What is the SMILES notation for (4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol?
The canonical SMILES for (4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol is CCCCOc1nc(N)c2c(n1)C(C(O)c1ccc(CN3CCC(F)C3)cc1)=CC2.
What is the InChIKey of (4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol?
The InChIKey is KYCCVYQKMRIBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-2-3-12-30-23-26-20-18(8-9-19(20)22(25)27-23)21(29)16-6-4-15(5-7-16)13-28-11-10-17(24)14-28/h4-8,17,21,29H,2-3,9-14H2,1H3,(H2,25,26,27).
What are the key properties of (4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol?
(4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol has a molecular weight of 412.51 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol is sourced from PubChem (CID 159665855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).