[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol

C29H38N6O3 — CID 54583964

IUPAC[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol
SMILESCc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)C(C)C
InChIInChI=1S/C29H38N6O3/c1-21(2)35(27-16-23(20-36)5-4-22(27)3)28-6-7-30-29(32-28)31-24-17-25(33-8-12-37-13-9-33)19-26(18-24)34-10-14-38-15-11-34/h4-7,16-19,21,36H,8-15,20H2,1-3H3,(H,30,31,32)
InChIKeyIIKUCLMTVMIFPY-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.24
Rot. Bonds8

About [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol

[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol (PubChem CID 54583964) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol.

Molecular Properties

Compound Name[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol
PubChem CID54583964
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC Name[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol
SMILESCc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)C(C)C
InChIInChI=1S/C29H38N6O3/c1-21(2)35(27-16-23(20-36)5-4-22(27)3)28-6-7-30-29(32-28)31-24-17-25(33-8-12-37-13-9-33)19-26(18-24)34-10-14-38-15-11-34/h4-7,16-19,21,36H,8-15,20H2,1-3H3,(H,30,31,32)
InChIKeyIIKUCLMTVMIFPY-UHFFFAOYSA-N
XLogP4.24
TPSA86.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol?
The IUPAC name of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol (CID 54583964) is [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol.
What is the SMILES notation for [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol?
The canonical SMILES for [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol is Cc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)C(C)C.
What is the InChIKey of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol?
The InChIKey is IIKUCLMTVMIFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-21(2)35(27-16-23(20-36)5-4-22(27)3)28-6-7-30-29(32-28)31-24-17-25(33-8-12-37-13-9-33)19-26(18-24)34-10-14-38-15-11-34/h4-7,16-19,21,36H,8-15,20H2,1-3H3,(H,30,31,32).
What are the key properties of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol?
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol has a molecular weight of 518.66 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-propan-2-ylamino]-4-methylphenyl]methanol is sourced from PubChem (CID 54583964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).