1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

C21H23ClN6O2 — CID 73295799

IUPAC1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2CCc2nc(Nc3cnn(CCO)c3)ncc2Cl)CC1
InChIInChI=1S/C21H23ClN6O2/c22-17-12-24-20(26-15-11-25-28(13-15)9-10-29)27-18(17)6-5-14-3-1-2-4-16(14)21(7-8-21)19(23)30/h1-4,11-13,29H,5-10H2,(H2,23,30)(H,24,26,27)
InChIKeyIHZXMSITVWOAII-UHFFFAOYSA-N
MW426.91 g/mol
LogP2.36
Rot. Bonds9

About 1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 73295799) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID73295799
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2CCc2nc(Nc3cnn(CCO)c3)ncc2Cl)CC1
InChIInChI=1S/C21H23ClN6O2/c22-17-12-24-20(26-15-11-25-28(13-15)9-10-29)27-18(17)6-5-14-3-1-2-4-16(14)21(7-8-21)19(23)30/h1-4,11-13,29H,5-10H2,(H2,23,30)(H,24,26,27)
InChIKeyIHZXMSITVWOAII-UHFFFAOYSA-N
XLogP2.36
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 73295799) is 1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is NC(=O)C1(c2ccccc2CCc2nc(Nc3cnn(CCO)c3)ncc2Cl)CC1.
What is the InChIKey of 1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is IHZXMSITVWOAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c22-17-12-24-20(26-15-11-25-28(13-15)9-10-29)27-18(17)6-5-14-3-1-2-4-16(14)21(7-8-21)19(23)30/h1-4,11-13,29H,5-10H2,(H2,23,30)(H,24,26,27).
What are the key properties of 1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 426.91 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 73295799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).