5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C25H36FN9O — CID 68665078

IUPAC5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCCCc1nnnn1-c1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)ccc1OC
InChIInChI=1S/C25H36FN9O/c1-8-9-21-31-32-33-35(21)19-12-16(10-11-20(19)36-7)29-23-27-15-18(26)22(30-23)28-17-13-24(2,3)34(6)25(4,5)14-17/h10-12,15,17H,8-9,13-14H2,1-7H3,(H2,27,28,29,30)
InChIKeyRKZADQUDAXOBCH-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.36
Rot. Bonds8

About 5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68665078) has the molecular formula C25H36FN9O and a molecular weight of 497.62 g/mol. Its IUPAC name is 5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID68665078
Molecular FormulaC25H36FN9O
Molecular Weight497.62 g/mol
Exact Mass497.30
IUPAC Name5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCCCc1nnnn1-c1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)ccc1OC
InChIInChI=1S/C25H36FN9O/c1-8-9-21-31-32-33-35(21)19-12-16(10-11-20(19)36-7)29-23-27-15-18(26)22(30-23)28-17-13-24(2,3)34(6)25(4,5)14-17/h10-12,15,17H,8-9,13-14H2,1-7H3,(H2,27,28,29,30)
InChIKeyRKZADQUDAXOBCH-UHFFFAOYSA-N
XLogP4.36
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665771
5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 46865954
1-[5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-(oxetan-3-yloxy)phenyl]-4-methyltetrazol-5-one
CID 53237808
5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665794
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665935
2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664714
5-fluoro-2-N-(4-fluoro-3-pyridin-4-ylphenyl)-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664781
1-ethyl-6-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydroquinolin-2-one
CID 68666420
2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665943
[2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate
CID 67144645
1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
CID 53237353
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 68665078) is 5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is CCCc1nnnn1-c1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)ccc1OC.
What is the InChIKey of 5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is RKZADQUDAXOBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN9O/c1-8-9-21-31-32-33-35(21)19-12-16(10-11-20(19)36-7)29-23-27-15-18(26)22(30-23)28-17-13-24(2,3)34(6)25(4,5)14-17/h10-12,15,17H,8-9,13-14H2,1-7H3,(H2,27,28,29,30).
What are the key properties of 5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 497.62 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68665078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).