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

C35H36FN11O2 — CID 170672762

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[5-fluoro-4-(N-methylanilino)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(N(C)c5ccccc5)n4)C3)cccc12
InChIInChI=1S/C35H36FN11O2/c1-21-16-38-34(41-29-15-22(2)46(4)44-29)42-31(21)26-17-37-32-25(26)11-8-12-28(32)40-30(48)20-47-14-13-24(19-47)49-35-39-18-27(36)33(43-35)45(3)23-9-6-5-7-10-23/h5-12,15-18,24,37H,13-14,19-20H2,1-4H3,(H,40,48)(H,38,41,42,44)/t24-/m0/s1
InChIKeyIFHSRIIEYKZPGT-DEOSSOPVSA-N
MW661.75 g/mol
LogP5.51
Rot. Bonds10

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[5-fluoro-4-(N-methylanilino)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-(N-methylanilino)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide (PubChem CID 170672762) has the molecular formula C35H36FN11O2 and a molecular weight of 661.75 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-(N-methylanilino)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-(N-methylanilino)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide
PubChem CID170672762
Molecular FormulaC35H36FN11O2
Molecular Weight661.75 g/mol
Exact Mass661.30
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[5-fluoro-4-(N-methylanilino)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(N(C)c5ccccc5)n4)C3)cccc12
InChIInChI=1S/C35H36FN11O2/c1-21-16-38-34(41-29-15-22(2)46(4)44-29)42-31(21)26-17-37-32-25(26)11-8-12-28(32)40-30(48)20-47-14-13-24(19-47)49-35-39-18-27(36)33(43-35)45(3)23-9-6-5-7-10-23/h5-12,15-18,24,37H,13-14,19-20H2,1-4H3,(H,40,48)(H,38,41,42,44)/t24-/m0/s1
InChIKeyIFHSRIIEYKZPGT-DEOSSOPVSA-N
XLogP5.51
TPSA142.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.75
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[5-fluoro-4-(N-methylanilino)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-(N-methylanilino)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-(N-methylanilino)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide (CID 170672762) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[5-fluoro-4-(N-methylanilino)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-(N-methylanilino)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-(N-methylanilino)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(N(C)c5ccccc5)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-(N-methylanilino)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide?
The InChIKey is IFHSRIIEYKZPGT-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H36FN11O2/c1-21-16-38-34(41-29-15-22(2)46(4)44-29)42-31(21)26-17-37-32-25(26)11-8-12-28(32)40-30(48)20-47-14-13-24(19-47)49-35-39-18-27(36)33(43-35)45(3)23-9-6-5-7-10-23/h5-12,15-18,24,37H,13-14,19-20H2,1-4H3,(H,40,48)(H,38,41,42,44)/t24-/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-(N-methylanilino)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-(N-methylanilino)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide has a molecular weight of 661.75 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-(N-methylanilino)pyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170672762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).