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

C26H25ClF2N8 — CID 90099019

IUPACN-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
SMILESFc1cnc(Nc2cc(-c3nc(CNC4CCNCC4)c4c(C5CC5)cnc(Cl)c4n3)ccn2)c(F)c1
InChIInChI=1S/C26H25ClF2N8/c27-24-23-22(18(12-33-24)14-1-2-14)20(13-32-17-4-6-30-7-5-17)35-25(37-23)15-3-8-31-21(9-15)36-26-19(29)10-16(28)11-34-26/h3,8-12,14,17,30,32H,1-2,4-7,13H2,(H,31,34,36)
InChIKeyDEQLQEBVJIDLNE-UHFFFAOYSA-N
MW522.99 g/mol
LogP4.88
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-difluoropyridin-2-amine

N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine (PubChem CID 90099019) has the molecular formula C26H25ClF2N8 and a molecular weight of 522.99 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-difluoropyridin-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-difluoropyridin-2-amine
PubChem CID90099019
Molecular FormulaC26H25ClF2N8
Molecular Weight522.99 g/mol
Exact Mass522.19
IUPAC NameN-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
SMILESFc1cnc(Nc2cc(-c3nc(CNC4CCNCC4)c4c(C5CC5)cnc(Cl)c4n3)ccn2)c(F)c1
InChIInChI=1S/C26H25ClF2N8/c27-24-23-22(18(12-33-24)14-1-2-14)20(13-32-17-4-6-30-7-5-17)35-25(37-23)15-3-8-31-21(9-15)36-26-19(29)10-16(28)11-34-26/h3,8-12,14,17,30,32H,1-2,4-7,13H2,(H,31,34,36)
InChIKeyDEQLQEBVJIDLNE-UHFFFAOYSA-N
XLogP4.88
TPSA100.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 54.88
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-difluoropyridin-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-difluoropyridin-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-difluoropyridin-2-amine (CID 90099019) is N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-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-difluoropyridin-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-difluoropyridin-2-amine is Fc1cnc(Nc2cc(-c3nc(CNC4CCNCC4)c4c(C5CC5)cnc(Cl)c4n3)ccn2)c(F)c1.
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-difluoropyridin-2-amine?
The InChIKey is DEQLQEBVJIDLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N8/c27-24-23-22(18(12-33-24)14-1-2-14)20(13-32-17-4-6-30-7-5-17)35-25(37-23)15-3-8-31-21(9-15)36-26-19(29)10-16(28)11-34-26/h3,8-12,14,17,30,32H,1-2,4-7,13H2,(H,31,34,36).
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-difluoropyridin-2-amine?
N-[4-[8-chloro-5-cyclopropyl-4-[(piperidin-4-ylamino)methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine has a molecular weight of 522.99 g/mol, XLogP of 4.88, 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-difluoropyridin-2-amine is sourced from PubChem (CID 90099019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).