4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol

C28H29Cl2N5O — CID 71602693

IUPAC4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol
SMILESCc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccc(O)cc2)c2ccccc2)c1Cl
InChIInChI=1S/C28H29Cl2N5O/c1-19-26(30)28(35-27(34-19)24-15-12-22(29)17-32-24)33-18-25(21-8-3-2-4-9-21)31-16-6-5-7-20-10-13-23(36)14-11-20/h2-4,8-15,17,25,31,36H,5-7,16,18H2,1H3,(H,33,34,35)/t25-/m0/s1
InChIKeyLWZQVTFKRIYOLA-VWLOTQADSA-N
MW522.48 g/mol
LogP6.63
Rot. Bonds11

About 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol

4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol (PubChem CID 71602693) has the molecular formula C28H29Cl2N5O and a molecular weight of 522.48 g/mol. Its IUPAC name is 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol.

Molecular Properties

Compound Name4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol
PubChem CID71602693
Molecular FormulaC28H29Cl2N5O
Molecular Weight522.48 g/mol
Exact Mass521.17
IUPAC Name4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol
SMILESCc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccc(O)cc2)c2ccccc2)c1Cl
InChIInChI=1S/C28H29Cl2N5O/c1-19-26(30)28(35-27(34-19)24-15-12-22(29)17-32-24)33-18-25(21-8-3-2-4-9-21)31-16-6-5-7-20-10-13-23(36)14-11-20/h2-4,8-15,17,25,31,36H,5-7,16,18H2,1H3,(H,33,34,35)/t25-/m0/s1
InChIKeyLWZQVTFKRIYOLA-VWLOTQADSA-N
XLogP6.63
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol?
The IUPAC name of 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol (CID 71602693) is 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol.
What is the SMILES notation for 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol?
The canonical SMILES for 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol is Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccc(O)cc2)c2ccccc2)c1Cl.
What is the InChIKey of 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol?
The InChIKey is LWZQVTFKRIYOLA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29Cl2N5O/c1-19-26(30)28(35-27(34-19)24-15-12-22(29)17-32-24)33-18-25(21-8-3-2-4-9-21)31-16-6-5-7-20-10-13-23(36)14-11-20/h2-4,8-15,17,25,31,36H,5-7,16,18H2,1H3,(H,33,34,35)/t25-/m0/s1.
What are the key properties of 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol?
4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol has a molecular weight of 522.48 g/mol, XLogP of 6.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol is sourced from PubChem (CID 71602693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).