cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone

C25H27N7O3 — CID 71699421

IUPACcyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone
SMILESCc1nn(-c2ccnc(Nc3ccc4[nH]cc(C(=O)C5CC5)c4c3)n2)cc1CN1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C25H27N7O3/c1-14-16(10-31-12-21(33)22(34)13-31)11-32(30-14)23-6-7-26-25(29-23)28-17-4-5-20-18(8-17)19(9-27-20)24(35)15-2-3-15/h4-9,11,15,21-22,27,33-34H,2-3,10,12-13H2,1H3,(H,26,28,29)/t21-,22-/m0/s1
InChIKeyPHFOPTLWGQJGMW-VXKWHMMOSA-N
MW473.54 g/mol
LogP2.33
Rot. Bonds7

About cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone

cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone (PubChem CID 71699421) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone
PubChem CID71699421
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Namecyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone
SMILESCc1nn(-c2ccnc(Nc3ccc4[nH]cc(C(=O)C5CC5)c4c3)n2)cc1CN1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C25H27N7O3/c1-14-16(10-31-12-21(33)22(34)13-31)11-32(30-14)23-6-7-26-25(29-23)28-17-4-5-20-18(8-17)19(9-27-20)24(35)15-2-3-15/h4-9,11,15,21-22,27,33-34H,2-3,10,12-13H2,1H3,(H,26,28,29)/t21-,22-/m0/s1
InChIKeyPHFOPTLWGQJGMW-VXKWHMMOSA-N
XLogP2.33
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone?
The IUPAC name of cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone (CID 71699421) is cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone.
What is the SMILES notation for cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone?
The canonical SMILES for cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone is Cc1nn(-c2ccnc(Nc3ccc4[nH]cc(C(=O)C5CC5)c4c3)n2)cc1CN1C[C@H](O)[C@@H](O)C1.
What is the InChIKey of cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone?
The InChIKey is PHFOPTLWGQJGMW-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-14-16(10-31-12-21(33)22(34)13-31)11-32(30-14)23-6-7-26-25(29-23)28-17-4-5-20-18(8-17)19(9-27-20)24(35)15-2-3-15/h4-9,11,15,21-22,27,33-34H,2-3,10,12-13H2,1H3,(H,26,28,29)/t21-,22-/m0/s1.
What are the key properties of cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone?
cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone has a molecular weight of 473.54 g/mol, XLogP of 2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]methanone is sourced from PubChem (CID 71699421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).