[4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol

C26H31ClN6O3 — CID 69322619

IUPAC[4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol
SMILESCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1Cl
InChIInChI=1S/C26H31ClN6O3/c1-31(24-14-19(18-34)2-3-23(24)27)25-4-5-28-26(30-25)29-20-15-21(32-6-10-35-11-7-32)17-22(16-20)33-8-12-36-13-9-33/h2-5,14-17,34H,6-13,18H2,1H3,(H,28,29,30)
InChIKeySKPGRUFJZGECBY-UHFFFAOYSA-N
MW511.03 g/mol
LogP3.81
Rot. Bonds7

About [4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol

[4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol (PubChem CID 69322619) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is [4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol.

Molecular Properties

Compound Name[4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol
PubChem CID69322619
Molecular FormulaC26H31ClN6O3
Molecular Weight511.03 g/mol
Exact Mass510.21
IUPAC Name[4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol
SMILESCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1Cl
InChIInChI=1S/C26H31ClN6O3/c1-31(24-14-19(18-34)2-3-23(24)27)25-4-5-28-26(30-25)29-20-15-21(32-6-10-35-11-7-32)17-22(16-20)33-8-12-36-13-9-33/h2-5,14-17,34H,6-13,18H2,1H3,(H,28,29,30)
InChIKeySKPGRUFJZGECBY-UHFFFAOYSA-N
XLogP3.81
TPSA86.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol?
The IUPAC name of [4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol (CID 69322619) is [4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol.
What is the SMILES notation for [4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol?
The canonical SMILES for [4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol is CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1Cl.
What is the InChIKey of [4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol?
The InChIKey is SKPGRUFJZGECBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c1-31(24-14-19(18-34)2-3-23(24)27)25-4-5-28-26(30-25)29-20-15-21(32-6-10-35-11-7-32)17-22(16-20)33-8-12-36-13-9-33/h2-5,14-17,34H,6-13,18H2,1H3,(H,28,29,30).
What are the key properties of [4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol?
[4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol has a molecular weight of 511.03 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol is sourced from PubChem (CID 69322619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).