N-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide

C32H35N9O3S — CID 170673291

IUPACN-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccsc4C(=O)NC4CC4)C3)cccc12
InChIInChI=1S/C32H35N9O3S/c1-18-14-34-32(37-26-13-19(2)40(3)39-26)38-28(18)23-15-33-29-22(23)5-4-6-24(29)36-27(42)17-41-11-9-21(16-41)44-25-10-12-45-30(25)31(43)35-20-7-8-20/h4-6,10,12-15,20-21,33H,7-9,11,16-17H2,1-3H3,(H,35,43)(H,36,42)(H,34,37,38,39)/t21-/m0/s1
InChIKeyKYFHMEDWCUUWRC-NRFANRHFSA-N
MW625.76 g/mol
LogP4.76
Rot. Bonds10

About N-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide

N-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide (PubChem CID 170673291) has the molecular formula C32H35N9O3S and a molecular weight of 625.76 g/mol. Its IUPAC name is N-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide
PubChem CID170673291
Molecular FormulaC32H35N9O3S
Molecular Weight625.76 g/mol
Exact Mass625.26
IUPAC NameN-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccsc4C(=O)NC4CC4)C3)cccc12
InChIInChI=1S/C32H35N9O3S/c1-18-14-34-32(37-26-13-19(2)40(3)39-26)38-28(18)23-15-33-29-22(23)5-4-6-24(29)36-27(42)17-41-11-9-21(16-41)44-25-10-12-45-30(25)31(43)35-20-7-8-20/h4-6,10,12-15,20-21,33H,7-9,11,16-17H2,1-3H3,(H,35,43)(H,36,42)(H,34,37,38,39)/t21-/m0/s1
InChIKeyKYFHMEDWCUUWRC-NRFANRHFSA-N
XLogP4.76
TPSA142.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.76
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide with MolForge

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Related Compounds

methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate
CID 170672903
N-cyclopropyl-2-[1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-1,3-oxazole-5-carboxamide
CID 174202102
2-[3-[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
CID 174162836
2-[(3S)-3-[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
CID 170673061
2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
CID 170672792
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide
CID 170672755
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(1-methylpyrazol-3-yl)oxypyrrolidin-1-yl]acetamide
CID 170672814
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]acetamide
CID 170673043
2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
CID 174200986
2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
CID 170673013
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-pyridin-4-yloxypiperidin-1-yl)acetamide
CID 170673157
2-[(3S)-3-[4-(dimethylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
CID 170672885

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide?
The IUPAC name of N-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide (CID 170673291) is N-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide?
The canonical SMILES for N-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccsc4C(=O)NC4CC4)C3)cccc12.
What is the InChIKey of N-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide?
The InChIKey is KYFHMEDWCUUWRC-NRFANRHFSA-N. The full InChI is InChI=1S/C32H35N9O3S/c1-18-14-34-32(37-26-13-19(2)40(3)39-26)38-28(18)23-15-33-29-22(23)5-4-6-24(29)36-27(42)17-41-11-9-21(16-41)44-25-10-12-45-30(25)31(43)35-20-7-8-20/h4-6,10,12-15,20-21,33H,7-9,11,16-17H2,1-3H3,(H,35,43)(H,36,42)(H,34,37,38,39)/t21-/m0/s1.
What are the key properties of N-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide?
N-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide has a molecular weight of 625.76 g/mol, XLogP of 4.76, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxamide is sourced from PubChem (CID 170673291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).