2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol

C24H29ClN6O2 — CID 89425840

IUPAC2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol
SMILESC=C(C)c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2ccc(NCCO)nc2)c1OC
InChIInChI=1S/C24H29ClN6O2/c1-13(2)20-23(26)29-12-30-24(20)31-15(4)17-10-18(25)14(3)21(22(17)33-5)16-6-7-19(28-11-16)27-8-9-32/h6-7,10-12,15,32H,1,8-9H2,2-5H3,(H,27,28)(H3,26,29,30,31)
InChIKeyWCNBCZHQKCWIFF-UHFFFAOYSA-N
MW468.99 g/mol
LogP4.70
Rot. Bonds9

About 2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol

2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol (PubChem CID 89425840) has the molecular formula C24H29ClN6O2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol
PubChem CID89425840
Molecular FormulaC24H29ClN6O2
Molecular Weight468.99 g/mol
Exact Mass468.20
IUPAC Name2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol
SMILESC=C(C)c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2ccc(NCCO)nc2)c1OC
InChIInChI=1S/C24H29ClN6O2/c1-13(2)20-23(26)29-12-30-24(20)31-15(4)17-10-18(25)14(3)21(22(17)33-5)16-6-7-19(28-11-16)27-8-9-32/h6-7,10-12,15,32H,1,8-9H2,2-5H3,(H,27,28)(H3,26,29,30,31)
InChIKeyWCNBCZHQKCWIFF-UHFFFAOYSA-N
XLogP4.70
TPSA118.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol?
The IUPAC name of 2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol (CID 89425840) is 2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol.
What is the SMILES notation for 2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol?
The canonical SMILES for 2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol is C=C(C)c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2ccc(NCCO)nc2)c1OC.
What is the InChIKey of 2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol?
The InChIKey is WCNBCZHQKCWIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O2/c1-13(2)20-23(26)29-12-30-24(20)31-15(4)17-10-18(25)14(3)21(22(17)33-5)16-6-7-19(28-11-16)27-8-9-32/h6-7,10-12,15,32H,1,8-9H2,2-5H3,(H,27,28)(H3,26,29,30,31).
What are the key properties of 2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol?
2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol has a molecular weight of 468.99 g/mol, XLogP of 4.70, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 89425840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).