1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one

C25H29N5O3 — CID 126625220

IUPAC1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one
SMILESNc1ncnc(NCC2CCN(C(=O)CCO)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H29N5O3/c26-24-23(19-6-8-21(9-7-19)33-20-4-2-1-3-5-20)25(29-17-28-24)27-16-18-10-13-30(14-11-18)22(32)12-15-31/h1-9,17-18,31H,10-16H2,(H3,26,27,28,29)
InChIKeyDLAQZWKBAXWSJQ-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.55
Rot. Bonds8

About 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one (PubChem CID 126625220) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one
PubChem CID126625220
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one
SMILESNc1ncnc(NCC2CCN(C(=O)CCO)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H29N5O3/c26-24-23(19-6-8-21(9-7-19)33-20-4-2-1-3-5-20)25(29-17-28-24)27-16-18-10-13-30(14-11-18)22(32)12-15-31/h1-9,17-18,31H,10-16H2,(H3,26,27,28,29)
InChIKeyDLAQZWKBAXWSJQ-UHFFFAOYSA-N
XLogP3.55
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one (CID 126625220) is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one is Nc1ncnc(NCC2CCN(C(=O)CCO)CC2)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one?
The InChIKey is DLAQZWKBAXWSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c26-24-23(19-6-8-21(9-7-19)33-20-4-2-1-3-5-20)25(29-17-28-24)27-16-18-10-13-30(14-11-18)22(32)12-15-31/h1-9,17-18,31H,10-16H2,(H3,26,27,28,29).
What are the key properties of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one?
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one has a molecular weight of 447.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 126625220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).