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

C28H29FN10O2 — CID 170672843

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ncc(F)cn4)C3)cccc12
InChIInChI=1S/C28H29FN10O2/c1-16-10-31-27(35-23-9-17(2)38(3)37-23)36-25(16)21-13-30-26-20(21)5-4-6-22(26)34-24(40)15-39-8-7-19(14-39)41-28-32-11-18(29)12-33-28/h4-6,9-13,19,30H,7-8,14-15H2,1-3H3,(H,34,40)(H,31,35,36,37)/t19-/m0/s1
InChIKeyXSRUHNMWMAEMTN-IBGZPJMESA-N
MW556.61 g/mol
LogP3.74
Rot. Bonds8

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoropyrimidin-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-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide (PubChem CID 170672843) has the molecular formula C28H29FN10O2 and a molecular weight of 556.61 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-fluoropyrimidin-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-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
PubChem CID170672843
Molecular FormulaC28H29FN10O2
Molecular Weight556.61 g/mol
Exact Mass556.25
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ncc(F)cn4)C3)cccc12
InChIInChI=1S/C28H29FN10O2/c1-16-10-31-27(35-23-9-17(2)38(3)37-23)36-25(16)21-13-30-26-20(21)5-4-6-22(26)34-24(40)15-39-8-7-19(14-39)41-28-32-11-18(29)12-33-28/h4-6,9-13,19,30H,7-8,14-15H2,1-3H3,(H,34,40)(H,31,35,36,37)/t19-/m0/s1
InChIKeyXSRUHNMWMAEMTN-IBGZPJMESA-N
XLogP3.74
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-fluoropyrimidin-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-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide (CID 170672843) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoropyrimidin-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-fluoropyrimidin-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-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ncc(F)cn4)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-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide?
The InChIKey is XSRUHNMWMAEMTN-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29FN10O2/c1-16-10-31-27(35-23-9-17(2)38(3)37-23)36-25(16)21-13-30-26-20(21)5-4-6-22(26)34-24(40)15-39-8-7-19(14-39)41-28-32-11-18(29)12-33-28/h4-6,9-13,19,30H,7-8,14-15H2,1-3H3,(H,34,40)(H,31,35,36,37)/t19-/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-fluoropyrimidin-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-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide has a molecular weight of 556.61 g/mol, XLogP of 3.74, 8 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-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170672843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).