2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide

C22H22ClN5O2 — CID 90112832

IUPAC2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(Cc1ccc(Nc2cc(C3CC3)nc(-c3cccc(Cl)c3)n2)nc1)NCCO
InChIInChI=1S/C22H22ClN5O2/c23-17-3-1-2-16(11-17)22-26-18(15-5-6-15)12-20(28-22)27-19-7-4-14(13-25-19)10-21(30)24-8-9-29/h1-4,7,11-13,15,29H,5-6,8-10H2,(H,24,30)(H,25,26,27,28)
InChIKeyBQDTVINJTOWEHD-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.46
Rot. Bonds8

About 2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide

2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide (PubChem CID 90112832) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide
PubChem CID90112832
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(Cc1ccc(Nc2cc(C3CC3)nc(-c3cccc(Cl)c3)n2)nc1)NCCO
InChIInChI=1S/C22H22ClN5O2/c23-17-3-1-2-16(11-17)22-26-18(15-5-6-15)12-20(28-22)27-19-7-4-14(13-25-19)10-21(30)24-8-9-29/h1-4,7,11-13,15,29H,5-6,8-10H2,(H,24,30)(H,25,26,27,28)
InChIKeyBQDTVINJTOWEHD-UHFFFAOYSA-N
XLogP3.46
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide (CID 90112832) is 2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide is O=C(Cc1ccc(Nc2cc(C3CC3)nc(-c3cccc(Cl)c3)n2)nc1)NCCO.
What is the InChIKey of 2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is BQDTVINJTOWEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c23-17-3-1-2-16(11-17)22-26-18(15-5-6-15)12-20(28-22)27-19-7-4-14(13-25-19)10-21(30)24-8-9-29/h1-4,7,11-13,15,29H,5-6,8-10H2,(H,24,30)(H,25,26,27,28).
What are the key properties of 2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide?
2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 423.90 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl]amino]-3-pyridinyl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 90112832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).