7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C21H25F2N5O — CID 155490027

IUPAC7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CCC(F)(F)C4)cc3)c2n1
InChIInChI=1S/C21H25F2N5O/c1-2-9-29-20-26-17-16(11-25-18(17)19(24)27-20)10-14-3-5-15(6-4-14)12-28-8-7-21(22,23)13-28/h3-6,11,25H,2,7-10,12-13H2,1H3,(H2,24,26,27)
InChIKeyKWZJQPTWUTUULK-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.76
Rot. Bonds7

About 7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine

7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 155490027) has the molecular formula C21H25F2N5O and a molecular weight of 401.46 g/mol. Its IUPAC name is 7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID155490027
Molecular FormulaC21H25F2N5O
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CCC(F)(F)C4)cc3)c2n1
InChIInChI=1S/C21H25F2N5O/c1-2-9-29-20-26-17-16(11-25-18(17)19(24)27-20)10-14-3-5-15(6-4-14)12-28-8-7-21(22,23)13-28/h3-6,11,25H,2,7-10,12-13H2,1H3,(H2,24,26,27)
InChIKeyKWZJQPTWUTUULK-UHFFFAOYSA-N
XLogP3.76
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid
CID 130194496
2-butoxy-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900052
2-butoxy-7-[[4-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 146846020
7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900041
2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900096
(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
4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride
CID 130447070
[7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate
CID 175594964
(4-amino-2-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 155019898
9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine
CID 138700936
4,4-difluoro-1-[(4-fluorophenyl)methyl]piperidine
CID 58243431
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 155490027) is 7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine is CCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CCC(F)(F)C4)cc3)c2n1.
What is the InChIKey of 7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is KWZJQPTWUTUULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O/c1-2-9-29-20-26-17-16(11-25-18(17)19(24)27-20)10-14-3-5-15(6-4-14)12-28-8-7-21(22,23)13-28/h3-6,11,25H,2,7-10,12-13H2,1H3,(H2,24,26,27).
What are the key properties of 7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 401.46 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methyl]-2-propoxy-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 155490027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).