4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine

C31H42FN7 — CID 170320742

IUPAC4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCC(C)c1ccccc1-c1ncc2c(NCC3(N(C)C)CCC3)nc(NCC34CCCN3CCC4)nc2c1F
InChIInChI=1S/C31H42FN7/c1-21(2)22-10-5-6-11-23(22)26-25(32)27-24(18-33-26)28(34-19-30(38(3)4)12-7-13-30)37-29(36-27)35-20-31-14-8-16-39(31)17-9-15-31/h5-6,10-11,18,21H,7-9,12-17,19-20H2,1-4H3,(H2,34,35,36,37)
InChIKeyASQOKOKVJCMDKE-UHFFFAOYSA-N
MW531.72 g/mol
LogP5.89
Rot. Bonds9

About 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine

4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 170320742) has the molecular formula C31H42FN7 and a molecular weight of 531.72 g/mol. Its IUPAC name is 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine
PubChem CID170320742
Molecular FormulaC31H42FN7
Molecular Weight531.72 g/mol
Exact Mass531.35
IUPAC Name4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCC(C)c1ccccc1-c1ncc2c(NCC3(N(C)C)CCC3)nc(NCC34CCCN3CCC4)nc2c1F
InChIInChI=1S/C31H42FN7/c1-21(2)22-10-5-6-11-23(22)26-25(32)27-24(18-33-26)28(34-19-30(38(3)4)12-7-13-30)37-29(36-27)35-20-31-14-8-16-39(31)17-9-15-31/h5-6,10-11,18,21H,7-9,12-17,19-20H2,1-4H3,(H2,34,35,36,37)
InChIKeyASQOKOKVJCMDKE-UHFFFAOYSA-N
XLogP5.89
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine (CID 170320742) is 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine is CC(C)c1ccccc1-c1ncc2c(NCC3(N(C)C)CCC3)nc(NCC34CCCN3CCC4)nc2c1F.
What is the InChIKey of 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is ASQOKOKVJCMDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN7/c1-21(2)22-10-5-6-11-23(22)26-25(32)27-24(18-33-26)28(34-19-30(38(3)4)12-7-13-30)37-29(36-27)35-20-31-14-8-16-39(31)17-9-15-31/h5-6,10-11,18,21H,7-9,12-17,19-20H2,1-4H3,(H2,34,35,36,37).
What are the key properties of 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine?
4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 531.72 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 170320742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).