1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

C21H20ClN5O — CID 73296429

IUPAC1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2CCc2nc(Nc3cccnc3)ncc2Cl)CC1
InChIInChI=1S/C21H20ClN5O/c22-17-13-25-20(26-15-5-3-11-24-12-15)27-18(17)8-7-14-4-1-2-6-16(14)21(9-10-21)19(23)28/h1-6,11-13H,7-10H2,(H2,23,28)(H,25,26,27)
InChIKeyIALBGKOBFXRYIF-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.57
Rot. Bonds7

About 1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 73296429) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID73296429
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2CCc2nc(Nc3cccnc3)ncc2Cl)CC1
InChIInChI=1S/C21H20ClN5O/c22-17-13-25-20(26-15-5-3-11-24-12-15)27-18(17)8-7-14-4-1-2-6-16(14)21(9-10-21)19(23)28/h1-6,11-13H,7-10H2,(H2,23,28)(H,25,26,27)
InChIKeyIALBGKOBFXRYIF-UHFFFAOYSA-N
XLogP3.57
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 73296429) is 1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is NC(=O)C1(c2ccccc2CCc2nc(Nc3cccnc3)ncc2Cl)CC1.
What is the InChIKey of 1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is IALBGKOBFXRYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c22-17-13-25-20(26-15-5-3-11-24-12-15)27-18(17)8-7-14-4-1-2-6-16(14)21(9-10-21)19(23)28/h1-6,11-13H,7-10H2,(H2,23,28)(H,25,26,27).
What are the key properties of 1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 393.88 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 73296429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).