5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine

C28H30ClFN8 — CID 118224959

IUPAC5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine
SMILESCC1(C)CNCCC1NCc1nc(-c2ccnc(Nc3ncc(Cl)cc3F)c2)nc2cncc(C3CC3)c12
InChIInChI=1S/C28H30ClFN8/c1-28(2)15-31-7-6-23(28)34-14-22-25-19(16-3-4-16)12-32-13-21(25)36-26(37-22)17-5-8-33-24(9-17)38-27-20(30)10-18(29)11-35-27/h5,8-13,16,23,31,34H,3-4,6-7,14-15H2,1-2H3,(H,33,35,38)
InChIKeyFGSFBFYXYSZHSS-UHFFFAOYSA-N
MW533.06 g/mol
LogP5.37
Rot. Bonds7

About 5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine

5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine (PubChem CID 118224959) has the molecular formula C28H30ClFN8 and a molecular weight of 533.06 g/mol. Its IUPAC name is 5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine
PubChem CID118224959
Molecular FormulaC28H30ClFN8
Molecular Weight533.06 g/mol
Exact Mass532.23
IUPAC Name5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine
SMILESCC1(C)CNCCC1NCc1nc(-c2ccnc(Nc3ncc(Cl)cc3F)c2)nc2cncc(C3CC3)c12
InChIInChI=1S/C28H30ClFN8/c1-28(2)15-31-7-6-23(28)34-14-22-25-19(16-3-4-16)12-32-13-21(25)36-26(37-22)17-5-8-33-24(9-17)38-27-20(30)10-18(29)11-35-27/h5,8-13,16,23,31,34H,3-4,6-7,14-15H2,1-2H3,(H,33,35,38)
InChIKeyFGSFBFYXYSZHSS-UHFFFAOYSA-N
XLogP5.37
TPSA100.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.06
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine?
The IUPAC name of 5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine (CID 118224959) is 5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine.
What is the SMILES notation for 5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine?
The canonical SMILES for 5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine is CC1(C)CNCCC1NCc1nc(-c2ccnc(Nc3ncc(Cl)cc3F)c2)nc2cncc(C3CC3)c12.
What is the InChIKey of 5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine?
The InChIKey is FGSFBFYXYSZHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN8/c1-28(2)15-31-7-6-23(28)34-14-22-25-19(16-3-4-16)12-32-13-21(25)36-26(37-22)17-5-8-33-24(9-17)38-27-20(30)10-18(29)11-35-27/h5,8-13,16,23,31,34H,3-4,6-7,14-15H2,1-2H3,(H,33,35,38).
What are the key properties of 5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine?
5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine has a molecular weight of 533.06 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[5-cyclopropyl-4-[[(3,3-dimethylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3-fluoropyridin-2-amine is sourced from PubChem (CID 118224959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).