1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol

C26H34ClN5O5 — CID 85472809

IUPAC1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccnc(OC)c3)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C26H34ClN5O5/c1-28-16-21(33)17-37-22-12-19(11-20(27)14-22)26-30-23(18-5-6-29-25(13-18)36-4)15-24(31-26)32(7-9-34-2)8-10-35-3/h5-6,11-15,21,28,33H,7-10,16-17H2,1-4H3
InChIKeyKIEACMQNUZCASF-UHFFFAOYSA-N
MW532.04 g/mol
LogP2.93
Rot. Bonds15

About 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85472809) has the molecular formula C26H34ClN5O5 and a molecular weight of 532.04 g/mol. Its IUPAC name is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol
PubChem CID85472809
Molecular FormulaC26H34ClN5O5
Molecular Weight532.04 g/mol
Exact Mass531.22
IUPAC Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccnc(OC)c3)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C26H34ClN5O5/c1-28-16-21(33)17-37-22-12-19(11-20(27)14-22)26-30-23(18-5-6-29-25(13-18)36-4)15-24(31-26)32(7-9-34-2)8-10-35-3/h5-6,11-15,21,28,33H,7-10,16-17H2,1-4H3
InChIKeyKIEACMQNUZCASF-UHFFFAOYSA-N
XLogP2.93
TPSA111.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol (CID 85472809) is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccnc(OC)c3)cc(N(CCOC)CCOC)n2)c1.
What is the InChIKey of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is KIEACMQNUZCASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O5/c1-28-16-21(33)17-37-22-12-19(11-20(27)14-22)26-30-23(18-5-6-29-25(13-18)36-4)15-24(31-26)32(7-9-34-2)8-10-35-3/h5-6,11-15,21,28,33H,7-10,16-17H2,1-4H3.
What are the key properties of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 532.04 g/mol, XLogP of 2.93, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85472809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).