1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C28H39ClN6O5 — CID 123740564

IUPAC1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1ccc(Cl)c(-c2nc(NC3CCN(C(O)OC)C(C)C3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H39ClN6O5/c1-15-11-19(9-10-35(15)28(37)38-6)31-26-16(2)25(24-17(3)34-40-18(24)4)32-27(33-26)22-12-21(7-8-23(22)29)39-14-20(36)13-30-5/h7-8,12,15,19-20,28,30,36-37H,9-11,13-14H2,1-6H3,(H,31,32,33)
InChIKeyMXHGXMFVZAKLFZ-UHFFFAOYSA-N
MW575.11 g/mol
LogP3.52
Rot. Bonds11

About 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123740564) has the molecular formula C28H39ClN6O5 and a molecular weight of 575.11 g/mol. Its IUPAC name is 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID123740564
Molecular FormulaC28H39ClN6O5
Molecular Weight575.11 g/mol
Exact Mass574.27
IUPAC Name1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1ccc(Cl)c(-c2nc(NC3CCN(C(O)OC)C(C)C3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H39ClN6O5/c1-15-11-19(9-10-35(15)28(37)38-6)31-26-16(2)25(24-17(3)34-40-18(24)4)32-27(33-26)22-12-21(7-8-23(22)29)39-14-20(36)13-30-5/h7-8,12,15,19-20,28,30,36-37H,9-11,13-14H2,1-6H3,(H,31,32,33)
InChIKeyMXHGXMFVZAKLFZ-UHFFFAOYSA-N
XLogP3.52
TPSA138.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 123740564) is 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1ccc(Cl)c(-c2nc(NC3CCN(C(O)OC)C(C)C3)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is MXHGXMFVZAKLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN6O5/c1-15-11-19(9-10-35(15)28(37)38-6)31-26-16(2)25(24-17(3)34-40-18(24)4)32-27(33-26)22-12-21(7-8-23(22)29)39-14-20(36)13-30-5/h7-8,12,15,19-20,28,30,36-37H,9-11,13-14H2,1-6H3,(H,31,32,33).
What are the key properties of 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 575.11 g/mol, XLogP of 3.52, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123740564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).