N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide

C25H29ClFN7O2 — CID 163536552

IUPACN-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide
SMILESCc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc(NC(=O)CCN2CCN(C)C(CO)C2)c1
InChIInChI=1S/C25H29ClFN7O2/c1-16-22(13-23(32-31-16)20-11-17(26)3-4-21(20)27)29-18-5-7-28-24(12-18)30-25(36)6-8-34-10-9-33(2)19(14-34)15-35/h3-5,7,11-13,19,35H,6,8-10,14-15H2,1-2H3,(H2,28,29,30,32,36)
InChIKeyDXMDCTFKERDDQJ-UHFFFAOYSA-N
MW514.01 g/mol
LogP3.32
Rot. Bonds8

About N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide

N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide (PubChem CID 163536552) has the molecular formula C25H29ClFN7O2 and a molecular weight of 514.01 g/mol. Its IUPAC name is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide
PubChem CID163536552
Molecular FormulaC25H29ClFN7O2
Molecular Weight514.01 g/mol
Exact Mass513.21
IUPAC NameN-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide
SMILESCc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc(NC(=O)CCN2CCN(C)C(CO)C2)c1
InChIInChI=1S/C25H29ClFN7O2/c1-16-22(13-23(32-31-16)20-11-17(26)3-4-21(20)27)29-18-5-7-28-24(12-18)30-25(36)6-8-34-10-9-33(2)19(14-34)15-35/h3-5,7,11-13,19,35H,6,8-10,14-15H2,1-2H3,(H2,28,29,30,32,36)
InChIKeyDXMDCTFKERDDQJ-UHFFFAOYSA-N
XLogP3.32
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.01
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide with MolForge

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Related Compounds

N-[(1R)-2-[(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]-1-phenylethyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 68347012
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645285
US20240018122, Example 164
CID 163549313
US20240018122, Example 178
CID 163662237
US20240018122, Example 176
CID 163666541
US20240018122, Example 97
CID 163902865
US20240018122, Example 92
CID 168072175
US20240018122, Example 147
CID 168072190
US20240018122, Example 154
CID 168072198
US20240018122, Example 172
CID 168072212
US20240018122, Example 141
CID 168072216
US20240018122, Example 187
CID 168072221

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide?
The IUPAC name of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide (CID 163536552) is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide?
The canonical SMILES for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide is Cc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc(NC(=O)CCN2CCN(C)C(CO)C2)c1.
What is the InChIKey of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide?
The InChIKey is DXMDCTFKERDDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN7O2/c1-16-22(13-23(32-31-16)20-11-17(26)3-4-21(20)27)29-18-5-7-28-24(12-18)30-25(36)6-8-34-10-9-33(2)19(14-34)15-35/h3-5,7,11-13,19,35H,6,8-10,14-15H2,1-2H3,(H2,28,29,30,32,36).
What are the key properties of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide?
N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide has a molecular weight of 514.01 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]propanamide is sourced from PubChem (CID 163536552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).