(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide

C26H32FN9O — CID 126715362

IUPAC(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4C)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C26H32FN9O/c1-5-22(36-11-9-34(3)10-12-36)25(37)30-20-8-6-7-17-18(13-28-24(17)20)23-19(27)14-29-26(32-23)31-21-15-35(4)33-16(21)2/h6-8,13-15,22,28H,5,9-12H2,1-4H3,(H,30,37)(H,29,31,32)/t22-/m1/s1
InChIKeyRWZJXPSNVCNPSC-JOCHJYFZSA-N
MW505.60 g/mol
LogP3.51
Rot. Bonds7

About (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide

(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (PubChem CID 126715362) has the molecular formula C26H32FN9O and a molecular weight of 505.60 g/mol. Its IUPAC name is (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
PubChem CID126715362
Molecular FormulaC26H32FN9O
Molecular Weight505.60 g/mol
Exact Mass505.27
IUPAC Name(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4C)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C26H32FN9O/c1-5-22(36-11-9-34(3)10-12-36)25(37)30-20-8-6-7-17-18(13-28-24(17)20)23-19(27)14-29-26(32-23)31-21-15-35(4)33-16(21)2/h6-8,13-15,22,28H,5,9-12H2,1-4H3,(H,30,37)(H,29,31,32)/t22-/m1/s1
InChIKeyRWZJXPSNVCNPSC-JOCHJYFZSA-N
XLogP3.51
TPSA107.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The IUPAC name of (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (CID 126715362) is (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.
What is the SMILES notation for (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The canonical SMILES for (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is CC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4C)ncc3F)c[nH]c12)N1CCN(C)CC1.
What is the InChIKey of (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The InChIKey is RWZJXPSNVCNPSC-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32FN9O/c1-5-22(36-11-9-34(3)10-12-36)25(37)30-20-8-6-7-17-18(13-28-24(17)20)23-19(27)14-29-26(32-23)31-21-15-35(4)33-16(21)2/h6-8,13-15,22,28H,5,9-12H2,1-4H3,(H,30,37)(H,29,31,32)/t22-/m1/s1.
What are the key properties of (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
(2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide has a molecular weight of 505.60 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 126715362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).