2-[[5-[3-[1-[[6-amino-5-(1-aminoethyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol

C23H30ClN7O2 — CID 90385093

IUPAC2-[[5-[3-[1-[[6-amino-5-(1-aminoethyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol
SMILESCOc1c(C(C)Nc2ncnc(N)c2C(C)N)cc(Cl)c(C)c1-c1ccc(NCCO)nc1
InChIInChI=1S/C23H30ClN7O2/c1-12-17(24)9-16(14(3)31-23-20(13(2)25)22(26)29-11-30-23)21(33-4)19(12)15-5-6-18(28-10-15)27-7-8-32/h5-6,9-11,13-14,32H,7-8,25H2,1-4H3,(H,27,28)(H3,26,29,30,31)
InChIKeyUMAGEACKWQMNAC-UHFFFAOYSA-N
MW471.99 g/mol
LogP3.69
Rot. Bonds9

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

2-[[5-[3-[1-[[6-amino-5-(1-aminoethyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol (PubChem CID 90385093) has the molecular formula C23H30ClN7O2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-[[5-[3-[1-[[6-amino-5-(1-aminoethyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-[3-[1-[[6-amino-5-(1-aminoethyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol
PubChem CID90385093
Molecular FormulaC23H30ClN7O2
Molecular Weight471.99 g/mol
Exact Mass471.21
IUPAC Name2-[[5-[3-[1-[[6-amino-5-(1-aminoethyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol
SMILESCOc1c(C(C)Nc2ncnc(N)c2C(C)N)cc(Cl)c(C)c1-c1ccc(NCCO)nc1
InChIInChI=1S/C23H30ClN7O2/c1-12-17(24)9-16(14(3)31-23-20(13(2)25)22(26)29-11-30-23)21(33-4)19(12)15-5-6-18(28-10-15)27-7-8-32/h5-6,9-11,13-14,32H,7-8,25H2,1-4H3,(H,27,28)(H3,26,29,30,31)
InChIKeyUMAGEACKWQMNAC-UHFFFAOYSA-N
XLogP3.69
TPSA144.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[1-[[6-amino-5-(1-aminoethyl)pyrimidin-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-(1-aminoethyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol (CID 90385093) is 2-[[5-[3-[1-[[6-amino-5-(1-aminoethyl)pyrimidin-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-(1-aminoethyl)pyrimidin-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-(1-aminoethyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol is COc1c(C(C)Nc2ncnc(N)c2C(C)N)cc(Cl)c(C)c1-c1ccc(NCCO)nc1.
What is the InChIKey of 2-[[5-[3-[1-[[6-amino-5-(1-aminoethyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol?
The InChIKey is UMAGEACKWQMNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O2/c1-12-17(24)9-16(14(3)31-23-20(13(2)25)22(26)29-11-30-23)21(33-4)19(12)15-5-6-18(28-10-15)27-7-8-32/h5-6,9-11,13-14,32H,7-8,25H2,1-4H3,(H,27,28)(H3,26,29,30,31).
What are the key properties of 2-[[5-[3-[1-[[6-amino-5-(1-aminoethyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol?
2-[[5-[3-[1-[[6-amino-5-(1-aminoethyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol has a molecular weight of 471.99 g/mol, XLogP of 3.69, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[1-[[6-amino-5-(1-aminoethyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 90385093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).