N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide

C33H39FN12O2 — CID 170673122

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ncc(F)c(N5CCN(C)CC5)n4)C3)cccc12
InChIInChI=1S/C33H39FN12O2/c1-20-15-36-32(39-27-14-21(2)44(4)42-27)40-29(20)24-16-35-30-23(24)6-5-7-26(30)38-28(47)19-45-9-8-22(18-45)48-33-37-17-25(34)31(41-33)46-12-10-43(3)11-13-46/h5-7,14-17,22,35H,8-13,18-19H2,1-4H3,(H,38,47)(H,36,39,40,42)/t22-/m0/s1
InChIKeyFGSDMYCHMFLAJE-QFIPXVFZSA-N
MW654.76 g/mol
LogP3.49
Rot. Bonds9

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide (PubChem CID 170673122) has the molecular formula C33H39FN12O2 and a molecular weight of 654.76 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-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-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-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide
PubChem CID170673122
Molecular FormulaC33H39FN12O2
Molecular Weight654.76 g/mol
Exact Mass654.33
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ncc(F)c(N5CCN(C)CC5)n4)C3)cccc12
InChIInChI=1S/C33H39FN12O2/c1-20-15-36-32(39-27-14-21(2)44(4)42-27)40-29(20)24-16-35-30-23(24)6-5-7-26(30)38-28(47)19-45-9-8-22(18-45)48-33-37-17-25(34)31(41-33)46-12-10-43(3)11-13-46/h5-7,14-17,22,35H,8-13,18-19H2,1-4H3,(H,38,47)(H,36,39,40,42)/t22-/m0/s1
InChIKeyFGSDMYCHMFLAJE-QFIPXVFZSA-N
XLogP3.49
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-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-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-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-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide (CID 170673122) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-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-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-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-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ncc(F)c(N5CCN(C)CC5)n4)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-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide?
The InChIKey is FGSDMYCHMFLAJE-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H39FN12O2/c1-20-15-36-32(39-27-14-21(2)44(4)42-27)40-29(20)24-16-35-30-23(24)6-5-7-26(30)38-28(47)19-45-9-8-22(18-45)48-33-37-17-25(34)31(41-33)46-12-10-43(3)11-13-46/h5-7,14-17,22,35H,8-13,18-19H2,1-4H3,(H,38,47)(H,36,39,40,42)/t22-/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-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide?
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide has a molecular weight of 654.76 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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-[5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170673122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).