[3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C22H29N7O2 — CID 118286425

IUPAC[3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2N(C)C)nc2[nH]ccc12
InChIInChI=1S/C22H29N7O2/c1-5-31-20-16-8-9-23-19(16)25-22(26-20)24-17-7-6-15(14-18(17)27(2)3)21(30)29-12-10-28(4)11-13-29/h6-9,14H,5,10-13H2,1-4H3,(H2,23,24,25,26)
InChIKeyFUPNDDSDFGRVJX-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.55
Rot. Bonds6

About [3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 118286425) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is [3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID118286425
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name[3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2N(C)C)nc2[nH]ccc12
InChIInChI=1S/C22H29N7O2/c1-5-31-20-16-8-9-23-19(16)25-22(26-20)24-17-7-6-15(14-18(17)27(2)3)21(30)29-12-10-28(4)11-13-29/h6-9,14H,5,10-13H2,1-4H3,(H2,23,24,25,26)
InChIKeyFUPNDDSDFGRVJX-UHFFFAOYSA-N
XLogP2.55
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
CID 139210951
[3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286391
1-(4-carbamoylphenyl)-N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 24901681
4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 155521798
3-methoxy-N,N-dimethyl-4-[[4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155536065
4-[[4-[(4S)-2,2-dimethyloxan-4-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 155554448
4-[[(3S,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162650738
N-[3-[4-butoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
CID 168298798
1-(Cyclopropylmethyl)-2-[(6-ethoxy-3-pyridinyl)methyl]-N,N-diethyl-1H-benzimidazole-5-carboxamide
CID 10294778
(E)-N-(4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)vinyl)-4-methylbenzamide
CID 53302361
3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
CID 68521168
N-ethyl-1-(2-methoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 71153284

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 118286425) is [3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2N(C)C)nc2[nH]ccc12.
What is the InChIKey of [3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FUPNDDSDFGRVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-5-31-20-16-8-9-23-19(16)25-22(26-20)24-17-7-6-15(14-18(17)27(2)3)21(30)29-12-10-28(4)11-13-29/h6-9,14H,5,10-13H2,1-4H3,(H2,23,24,25,26).
What are the key properties of [3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 423.52 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 118286425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).