2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol

C24H28ClN5O2 — CID 44530123

IUPAC2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol
SMILESCN1CCC(Oc2ccc(Nc3nccc(NCC(O)c4ccccc4)n3)cc2Cl)CC1
InChIInChI=1S/C24H28ClN5O2/c1-30-13-10-19(11-14-30)32-22-8-7-18(15-20(22)25)28-24-26-12-9-23(29-24)27-16-21(31)17-5-3-2-4-6-17/h2-9,12,15,19,21,31H,10-11,13-14,16H2,1H3,(H2,26,27,28,29)
InChIKeyKHBKDGYHBCZHFV-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.49
Rot. Bonds8

About 2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol

2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol (PubChem CID 44530123) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol
PubChem CID44530123
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Name2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol
SMILESCN1CCC(Oc2ccc(Nc3nccc(NCC(O)c4ccccc4)n3)cc2Cl)CC1
InChIInChI=1S/C24H28ClN5O2/c1-30-13-10-19(11-14-30)32-22-8-7-18(15-20(22)25)28-24-26-12-9-23(29-24)27-16-21(31)17-5-3-2-4-6-17/h2-9,12,15,19,21,31H,10-11,13-14,16H2,1H3,(H2,26,27,28,29)
InChIKeyKHBKDGYHBCZHFV-UHFFFAOYSA-N
XLogP4.49
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol?
The IUPAC name of 2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol (CID 44530123) is 2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol?
The canonical SMILES for 2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol is CN1CCC(Oc2ccc(Nc3nccc(NCC(O)c4ccccc4)n3)cc2Cl)CC1.
What is the InChIKey of 2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol?
The InChIKey is KHBKDGYHBCZHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-30-13-10-19(11-14-30)32-22-8-7-18(15-20(22)25)28-24-26-12-9-23(29-24)27-16-21(31)17-5-3-2-4-6-17/h2-9,12,15,19,21,31H,10-11,13-14,16H2,1H3,(H2,26,27,28,29).
What are the key properties of 2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol?
2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol has a molecular weight of 453.97 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-1-phenylethanol is sourced from PubChem (CID 44530123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).