N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine

C35H37ClF2N8O2 — CID 118960953

About N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine

N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine (PubChem CID 118960953) has the molecular formula C35H37ClF2N8O2 and a molecular weight of 675.18 g/mol. Its IUPAC name is N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine
• PubChem CID: 118960953
• Molecular Formula: C35H37ClF2N8O2
• Molecular Weight: 675.18 g/mol
• Exact Mass: 674.27
• IUPAC Name: N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine
• SMILES: CN1CCN(CCCOc2cnc(-c3nn(Cc4c(F)cc(OCC5CC5)cc4F)c4ccccc34)nc2Nc2ccncc2Cl)CC1
• InChI: InChI=1S/C35H37ClF2N8O2/c1-44-12-14-45(15-13-44)11-4-16-47-32-20-40-35(42-34(32)41-30-9-10-39-19-27(30)36)33-25-5-2-3-6-31(25)46(43-33)21-26-28(37)17-24(18-29(26)38)48-22-23-7-8-23/h2-3,5-6,9-10,17-20,23H,4,7-8,11-16,21-22H2,1H3,(H,39,40,41,42)
• InChIKey: XDKCOCMDLKORNT-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 93.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.18
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine?

The IUPAC name of N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine (CID 118960953) is N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine.

What is the SMILES notation for N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine?

The canonical SMILES for N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine is CN1CCN(CCCOc2cnc(-c3nn(Cc4c(F)cc(OCC5CC5)cc4F)c4ccccc34)nc2Nc2ccncc2Cl)CC1.

What is the InChIKey of N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine?

The InChIKey is XDKCOCMDLKORNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClF2N8O2/c1-44-12-14-45(15-13-44)11-4-16-47-32-20-40-35(42-34(32)41-30-9-10-39-19-27(30)36)33-25-5-2-3-6-31(25)46(43-33)21-26-28(37)17-24(18-29(26)38)48-22-23-7-8-23/h2-3,5-6,9-10,17-20,23H,4,7-8,11-16,21-22H2,1H3,(H,39,40,41,42).

What are the key properties of N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine?

N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine has a molecular weight of 675.18 g/mol, XLogP of 6.42, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine is sourced from PubChem (CID 118960953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).