N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine

C26H24ClF3N8 — CID 90098874

IUPACN-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine
SMILESFc1cc(F)c(Nc2cc(-c3nc(CNC4CCNCC4)c4c(C5CC5)cnc(Cl)c4n3)ccn2)nc1F
InChIInChI=1S/C26H24ClF3N8/c27-23-22-21(16(11-34-23)13-1-2-13)19(12-33-15-4-6-31-7-5-15)35-25(37-22)14-3-8-32-20(9-14)36-26-18(29)10-17(28)24(30)38-26/h3,8-11,13,15,31,33H,1-2,4-7,12H2,(H,32,36,38)
InChIKeyFYGLQSPBVZIZRU-UHFFFAOYSA-N
MW540.98 g/mol
LogP5.02
Rot. Bonds7

About N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine

N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine (PubChem CID 90098874) has the molecular formula C26H24ClF3N8 and a molecular weight of 540.98 g/mol. Its IUPAC name is N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine.

Molecular Properties

Compound NameN-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine
PubChem CID90098874
Molecular FormulaC26H24ClF3N8
Molecular Weight540.98 g/mol
Exact Mass540.18
IUPAC NameN-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine
SMILESFc1cc(F)c(Nc2cc(-c3nc(CNC4CCNCC4)c4c(C5CC5)cnc(Cl)c4n3)ccn2)nc1F
InChIInChI=1S/C26H24ClF3N8/c27-23-22-21(16(11-34-23)13-1-2-13)19(12-33-15-4-6-31-7-5-15)35-25(37-22)14-3-8-32-20(9-14)36-26-18(29)10-17(28)24(30)38-26/h3,8-11,13,15,31,33H,1-2,4-7,12H2,(H,32,36,38)
InChIKeyFYGLQSPBVZIZRU-UHFFFAOYSA-N
XLogP5.02
TPSA100.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.98
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine?
The IUPAC name of N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine (CID 90098874) is N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine.
What is the SMILES notation for N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine?
The canonical SMILES for N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine is Fc1cc(F)c(Nc2cc(-c3nc(CNC4CCNCC4)c4c(C5CC5)cnc(Cl)c4n3)ccn2)nc1F.
What is the InChIKey of N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine?
The InChIKey is FYGLQSPBVZIZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N8/c27-23-22-21(16(11-34-23)13-1-2-13)19(12-33-15-4-6-31-7-5-15)35-25(37-22)14-3-8-32-20(9-14)36-26-18(29)10-17(28)24(30)38-26/h3,8-11,13,15,31,33H,1-2,4-7,12H2,(H,32,36,38).
What are the key properties of N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine?
N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine has a molecular weight of 540.98 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5,6-trifluoropyridin-2-amine is sourced from PubChem (CID 90098874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).