[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen

C30H44F2N6O2 — CID 142512709

IUPAC[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen
SMILESCCC1CCCCC1.C[C@@H](COC(F)F)Nc1ncc2c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)c[nH]c2n1.[H][H]
InChIInChI=1S/C22H26F2N6O2.C8H16.H2/c1-14(13-32-21(23)24)27-22-26-12-18-17(11-25-19(18)28-22)15-3-5-16(6-4-15)20(31)30-9-7-29(2)8-10-30;1-2-8-6-4-3-5-7-8;/h3-6,11-12,14,21H,7-10,13H2,1-2H3,(H2,25,26,27,28);8H,2-7H2,1H3;1H/t14-;;/m0../s1
InChIKeyWWPWKKOIBPMPLV-UTLKBRERSA-N
MW558.72 g/mol
LogP6.27
Rot. Bonds8

About [4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen

[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen (PubChem CID 142512709) has the molecular formula C30H44F2N6O2 and a molecular weight of 558.72 g/mol. Its IUPAC name is [4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen.

Molecular Properties

Compound Name[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen
PubChem CID142512709
Molecular FormulaC30H44F2N6O2
Molecular Weight558.72 g/mol
Exact Mass558.35
IUPAC Name[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen
SMILESCCC1CCCCC1.C[C@@H](COC(F)F)Nc1ncc2c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)c[nH]c2n1.[H][H]
InChIInChI=1S/C22H26F2N6O2.C8H16.H2/c1-14(13-32-21(23)24)27-22-26-12-18-17(11-25-19(18)28-22)15-3-5-16(6-4-15)20(31)30-9-7-29(2)8-10-30;1-2-8-6-4-3-5-7-8;/h3-6,11-12,14,21H,7-10,13H2,1-2H3,(H2,25,26,27,28);8H,2-7H2,1H3;1H/t14-;;/m0../s1
InChIKeyWWPWKKOIBPMPLV-UTLKBRERSA-N
XLogP6.27
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen with MolForge

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Related Compounds

[4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 137399594
5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one
CID 137399578
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone
CID 146274420
N-butyl-5-[4-[[4-[2-(difluoromethoxy)ethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 137399566
[4-[[4-(cyclopentylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464688
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494
4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 137399067
N-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168772628
N-[(2S)-butan-2-yl]-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773898
[4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464695
5-imidazo[1,2-a]pyridin-6-yl-N-[(2S)-1-methoxypropan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773461
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen?
The IUPAC name of [4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen (CID 142512709) is [4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen.
What is the SMILES notation for [4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen?
The canonical SMILES for [4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen is CCC1CCCCC1.C[C@@H](COC(F)F)Nc1ncc2c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)c[nH]c2n1.[H][H].
What is the InChIKey of [4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen?
The InChIKey is WWPWKKOIBPMPLV-UTLKBRERSA-N. The full InChI is InChI=1S/C22H26F2N6O2.C8H16.H2/c1-14(13-32-21(23)24)27-22-26-12-18-17(11-25-19(18)28-22)15-3-5-16(6-4-15)20(31)30-9-7-29(2)8-10-30;1-2-8-6-4-3-5-7-8;/h3-6,11-12,14,21H,7-10,13H2,1-2H3,(H2,25,26,27,28);8H,2-7H2,1H3;1H/t14-;;/m0../s1.
What are the key properties of [4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen?
[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen has a molecular weight of 558.72 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;ethylcyclohexane;molecular hydrogen is sourced from PubChem (CID 142512709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).