2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone

C26H28Cl2N6O2 — CID 59618365

IUPAC2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone
SMILESO=C(Cc1ccnc(Nc2cc(C3CC3)nc(N3CCN(CCO)CC3)n2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H28Cl2N6O2/c27-19-2-1-3-20(28)25(19)22(36)14-17-6-7-29-23(15-17)31-24-16-21(18-4-5-18)30-26(32-24)34-10-8-33(9-11-34)12-13-35/h1-3,6-7,15-16,18,35H,4-5,8-14H2,(H,29,30,31,32)
InChIKeyZNFAYTPNCKPLDZ-UHFFFAOYSA-N
MW527.46 g/mol
LogP4.34
Rot. Bonds9

About 2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone

2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone (PubChem CID 59618365) has the molecular formula C26H28Cl2N6O2 and a molecular weight of 527.46 g/mol. Its IUPAC name is 2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone
PubChem CID59618365
Molecular FormulaC26H28Cl2N6O2
Molecular Weight527.46 g/mol
Exact Mass526.17
IUPAC Name2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone
SMILESO=C(Cc1ccnc(Nc2cc(C3CC3)nc(N3CCN(CCO)CC3)n2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H28Cl2N6O2/c27-19-2-1-3-20(28)25(19)22(36)14-17-6-7-29-23(15-17)31-24-16-21(18-4-5-18)30-26(32-24)34-10-8-33(9-11-34)12-13-35/h1-3,6-7,15-16,18,35H,4-5,8-14H2,(H,29,30,31,32)
InChIKeyZNFAYTPNCKPLDZ-UHFFFAOYSA-N
XLogP4.34
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
CID 59618534
1-(2,6-dichlorophenyl)-2-[2-[[2-(2,6-dimethylmorpholin-4-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
CID 59618508
1-(2,6-dichlorophenyl)-2-[2-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
CID 59618481
1-(2,6-dichlorophenyl)-2-[2-[[2-[(dimethylamino)methyl]pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
CID 59618013
1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone
CID 59618465
1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
CID 59618533
2,6-dichloro-N-[2-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 118720009
2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide
CID 68673205
N-[2-[[2-(azetidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]-2,6-dichlorobenzamide
CID 68672700
2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 59600397
2,6-dichloro-N-[2-[[2-[(3R)-3-hydroxypiperidin-1-yl]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 68673464
2-(azetidin-1-yl)-N-(4-methyl-2-pyridinyl)-6-piperidin-4-ylpyrimidin-4-amine
CID 86342169

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone?
The IUPAC name of 2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone (CID 59618365) is 2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone.
What is the SMILES notation for 2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone?
The canonical SMILES for 2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone is O=C(Cc1ccnc(Nc2cc(C3CC3)nc(N3CCN(CCO)CC3)n2)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone?
The InChIKey is ZNFAYTPNCKPLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N6O2/c27-19-2-1-3-20(28)25(19)22(36)14-17-6-7-29-23(15-17)31-24-16-21(18-4-5-18)30-26(32-24)34-10-8-33(9-11-34)12-13-35/h1-3,6-7,15-16,18,35H,4-5,8-14H2,(H,29,30,31,32).
What are the key properties of 2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone?
2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone has a molecular weight of 527.46 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone is sourced from PubChem (CID 59618365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).