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

C26H29N7O3 — CID 71698401

IUPACcyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]methanone
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C3CC3)cn4C)n2)cc1CN1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C26H29N7O3/c1-15-17(10-32-13-22(34)23(35)14-32)11-33(30-15)24-7-8-27-26(29-24)28-18-5-6-21-19(9-18)20(12-31(21)2)25(36)16-3-4-16/h5-9,11-12,16,22-23,34-35H,3-4,10,13-14H2,1-2H3,(H,27,28,29)/t22-,23-/m0/s1
InChIKeyHNSGGOLPCJWHBE-GOTSBHOMSA-N
MW487.56 g/mol
LogP2.34
Rot. Bonds7

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

cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]methanone (PubChem CID 71698401) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 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]-1-methylindol-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]-1-methylindol-3-yl]methanone
PubChem CID71698401
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Namecyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]methanone
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C3CC3)cn4C)n2)cc1CN1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C26H29N7O3/c1-15-17(10-32-13-22(34)23(35)14-32)11-33(30-15)24-7-8-27-26(29-24)28-18-5-6-21-19(9-18)20(12-31(21)2)25(36)16-3-4-16/h5-9,11-12,16,22-23,34-35H,3-4,10,13-14H2,1-2H3,(H,27,28,29)/t22-,23-/m0/s1
InChIKeyHNSGGOLPCJWHBE-GOTSBHOMSA-N
XLogP2.34
TPSA121.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-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]-1-methylindol-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]-1-methylindol-3-yl]methanone (CID 71698401) is cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-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]-1-methylindol-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]-1-methylindol-3-yl]methanone is Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C3CC3)cn4C)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]-1-methylindol-3-yl]methanone?
The InChIKey is HNSGGOLPCJWHBE-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-15-17(10-32-13-22(34)23(35)14-32)11-33(30-15)24-7-8-27-26(29-24)28-18-5-6-21-19(9-18)20(12-31(21)2)25(36)16-3-4-16/h5-9,11-12,16,22-23,34-35H,3-4,10,13-14H2,1-2H3,(H,27,28,29)/t22-,23-/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]-1-methylindol-3-yl]methanone?
cyclopropyl-[5-[[4-[4-[[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]methanone has a molecular weight of 487.56 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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]-1-methylindol-3-yl]methanone is sourced from PubChem (CID 71698401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).