1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol

C27H35ClN6O2 — CID 145463730

IUPAC1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol
SMILESCCN(CCOC)c1cc(Nc2nccc(N(C)c3cccc(Cl)c3)n2)cc(N2CCC(O)CC2)c1
InChIInChI=1S/C27H35ClN6O2/c1-4-33(14-15-36-3)23-17-21(18-24(19-23)34-12-9-25(35)10-13-34)30-27-29-11-8-26(31-27)32(2)22-7-5-6-20(28)16-22/h5-8,11,16-19,25,35H,4,9-10,12-15H2,1-3H3,(H,29,30,31)
InChIKeyINIOGYNPWQQZAR-UHFFFAOYSA-N
MW511.07 g/mol
LogP5.08
Rot. Bonds10

About 1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol

1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol (PubChem CID 145463730) has the molecular formula C27H35ClN6O2 and a molecular weight of 511.07 g/mol. Its IUPAC name is 1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol
PubChem CID145463730
Molecular FormulaC27H35ClN6O2
Molecular Weight511.07 g/mol
Exact Mass510.25
IUPAC Name1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol
SMILESCCN(CCOC)c1cc(Nc2nccc(N(C)c3cccc(Cl)c3)n2)cc(N2CCC(O)CC2)c1
InChIInChI=1S/C27H35ClN6O2/c1-4-33(14-15-36-3)23-17-21(18-24(19-23)34-12-9-25(35)10-13-34)30-27-29-11-8-26(31-27)32(2)22-7-5-6-20(28)16-22/h5-8,11,16-19,25,35H,4,9-10,12-15H2,1-3H3,(H,29,30,31)
InChIKeyINIOGYNPWQQZAR-UHFFFAOYSA-N
XLogP5.08
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.07
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol?
The IUPAC name of 1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol (CID 145463730) is 1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol is CCN(CCOC)c1cc(Nc2nccc(N(C)c3cccc(Cl)c3)n2)cc(N2CCC(O)CC2)c1.
What is the InChIKey of 1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol?
The InChIKey is INIOGYNPWQQZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O2/c1-4-33(14-15-36-3)23-17-21(18-24(19-23)34-12-9-25(35)10-13-34)30-27-29-11-8-26(31-27)32(2)22-7-5-6-20(28)16-22/h5-8,11,16-19,25,35H,4,9-10,12-15H2,1-3H3,(H,29,30,31).
What are the key properties of 1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol?
1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol has a molecular weight of 511.07 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-5-[ethyl(2-methoxyethyl)amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 145463730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).