[4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

C20H19ClF2N6O3 — CID 167428529

IUPAC[4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnn(C(F)F)c2)n1
InChIInChI=1S/C20H19ClF2N6O3/c1-31-16-8-12(18(30)28-4-6-32-7-5-28)2-3-15(16)26-20-24-10-14(21)17(27-20)13-9-25-29(11-13)19(22)23/h2-3,8-11,19H,4-7H2,1H3,(H,24,26,27)
InChIKeyTVGGVYMDGJMFMQ-UHFFFAOYSA-N
MW464.86 g/mol
LogP3.61
Rot. Bonds6

About [4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

[4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (PubChem CID 167428529) has the molecular formula C20H19ClF2N6O3 and a molecular weight of 464.86 g/mol. Its IUPAC name is [4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
PubChem CID167428529
Molecular FormulaC20H19ClF2N6O3
Molecular Weight464.86 g/mol
Exact Mass464.12
IUPAC Name[4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnn(C(F)F)c2)n1
InChIInChI=1S/C20H19ClF2N6O3/c1-31-16-8-12(18(30)28-4-6-32-7-5-28)2-3-15(16)26-20-24-10-14(21)17(27-20)13-9-25-29(11-13)19(22)23/h2-3,8-11,19H,4-7H2,1H3,(H,24,26,27)
InChIKeyTVGGVYMDGJMFMQ-UHFFFAOYSA-N
XLogP3.61
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.86
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[5-chloro-2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 156865481
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 167428507
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 168838741
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide
CID 156865451
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione
CID 168838686
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methyl-N-propan-2-ylbenzamide
CID 156865471
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-(2-fluoroethoxy)phenyl]-morpholin-4-ylmethanone
CID 71582693
N-(4-chlorophenyl)-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide
CID 156865440
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyphenyl)benzamide
CID 156865418
[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 121258187
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-(3-fluorophenyl)-3-methoxybenzamide
CID 156865453

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (CID 167428529) is [4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnn(C(F)F)c2)n1.
What is the InChIKey of [4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is TVGGVYMDGJMFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N6O3/c1-31-16-8-12(18(30)28-4-6-32-7-5-28)2-3-15(16)26-20-24-10-14(21)17(27-20)13-9-25-29(11-13)19(22)23/h2-3,8-11,19H,4-7H2,1H3,(H,24,26,27).
What are the key properties of [4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
[4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 464.86 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 167428529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).