4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide

C22H21ClFN5O2 — CID 118219065

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncncc1C(=O)NC[C@H](C)O
InChIInChI=1S/C22H21ClFN5O2/c1-12(2)16-10-26-19(15-6-14(23)4-5-18(15)24)7-20(16)29-21-17(9-25-11-28-21)22(31)27-8-13(3)30/h4-7,9-11,13,30H,1,8H2,2-3H3,(H,27,31)(H,25,26,28,29)/t13-/m0/s1
InChIKeyGVDHTILDVBEBLW-ZDUSSCGKSA-N
MW441.89 g/mol
LogP4.22
Rot. Bonds7

About 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide (PubChem CID 118219065) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide
PubChem CID118219065
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncncc1C(=O)NC[C@H](C)O
InChIInChI=1S/C22H21ClFN5O2/c1-12(2)16-10-26-19(15-6-14(23)4-5-18(15)24)7-20(16)29-21-17(9-25-11-28-21)22(31)27-8-13(3)30/h4-7,9-11,13,30H,1,8H2,2-3H3,(H,27,31)(H,25,26,28,29)/t13-/m0/s1
InChIKeyGVDHTILDVBEBLW-ZDUSSCGKSA-N
XLogP4.22
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide (CID 118219065) is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncncc1C(=O)NC[C@H](C)O.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide?
The InChIKey is GVDHTILDVBEBLW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-12(2)16-10-26-19(15-6-14(23)4-5-18(15)24)7-20(16)29-21-17(9-25-11-28-21)22(31)27-8-13(3)30/h4-7,9-11,13,30H,1,8H2,2-3H3,(H,27,31)(H,25,26,28,29)/t13-/m0/s1.
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide has a molecular weight of 441.89 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118219065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).