N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide

C36H44N10O2 — CID 170672823

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccc(CN5CCN(C)CC5)cc4)C3)cccc12
InChIInChI=1S/C36H44N10O2/c1-24-19-38-36(40-32-18-25(2)44(4)42-32)41-34(24)30-20-37-35-29(30)6-5-7-31(35)39-33(47)23-46-13-12-28(22-46)48-27-10-8-26(9-11-27)21-45-16-14-43(3)15-17-45/h5-11,18-20,28,37H,12-17,21-23H2,1-4H3,(H,39,47)(H,38,40,41,42)/t28-/m0/s1
InChIKeyBWCCLBGGSSIUTB-NDEPHWFRSA-N
MW648.82 g/mol
LogP4.56
Rot. Bonds10

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide (PubChem CID 170672823) has the molecular formula C36H44N10O2 and a molecular weight of 648.82 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide
PubChem CID170672823
Molecular FormulaC36H44N10O2
Molecular Weight648.82 g/mol
Exact Mass648.36
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccc(CN5CCN(C)CC5)cc4)C3)cccc12
InChIInChI=1S/C36H44N10O2/c1-24-19-38-36(40-32-18-25(2)44(4)42-32)41-34(24)30-20-37-35-29(30)6-5-7-31(35)39-33(47)23-46-13-12-28(22-46)48-27-10-8-26(9-11-27)21-45-16-14-43(3)15-17-45/h5-11,18-20,28,37H,12-17,21-23H2,1-4H3,(H,39,47)(H,38,40,41,42)/t28-/m0/s1
InChIKeyBWCCLBGGSSIUTB-NDEPHWFRSA-N
XLogP4.56
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.82
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide (CID 170672823) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccc(CN5CCN(C)CC5)cc4)C3)cccc12.
What is the InChIKey of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide?
The InChIKey is BWCCLBGGSSIUTB-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H44N10O2/c1-24-19-38-36(40-32-18-25(2)44(4)42-32)41-34(24)30-20-37-35-29(30)6-5-7-31(35)39-33(47)23-46-13-12-28(22-46)48-27-10-8-26(9-11-27)21-45-16-14-43(3)15-17-45/h5-11,18-20,28,37H,12-17,21-23H2,1-4H3,(H,39,47)(H,38,40,41,42)/t28-/m0/s1.
What are the key properties of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide?
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide has a molecular weight of 648.82 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170672823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).