N-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide

C22H22ClF2N7O2 — CID 170552962

IUPACN-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(Oc2nc(Nc3cnn(C4CCNCC4)c3)ncc2Cl)c1)C1CC1(F)F
InChIInChI=1S/C22H22ClF2N7O2/c23-18-11-27-21(30-14-10-28-32(12-14)15-4-6-26-7-5-15)31-20(18)34-16-3-1-2-13(8-16)29-19(33)17-9-22(17,24)25/h1-3,8,10-12,15,17,26H,4-7,9H2,(H,29,33)(H,27,30,31)
InChIKeySDJOJYGDCNGZSQ-UHFFFAOYSA-N
MW489.91 g/mol
LogP4.38
Rot. Bonds7

About N-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide

N-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 170552962) has the molecular formula C22H22ClF2N7O2 and a molecular weight of 489.91 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID170552962
Molecular FormulaC22H22ClF2N7O2
Molecular Weight489.91 g/mol
Exact Mass489.15
IUPAC NameN-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(Oc2nc(Nc3cnn(C4CCNCC4)c3)ncc2Cl)c1)C1CC1(F)F
InChIInChI=1S/C22H22ClF2N7O2/c23-18-11-27-21(30-14-10-28-32(12-14)15-4-6-26-7-5-15)31-20(18)34-16-3-1-2-13(8-16)29-19(33)17-9-22(17,24)25/h1-3,8,10-12,15,17,26H,4-7,9H2,(H,29,33)(H,27,30,31)
InChIKeySDJOJYGDCNGZSQ-UHFFFAOYSA-N
XLogP4.38
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 147777660
1-[3-[3-(2-anilino-5-chloropyrimidin-4-yl)oxyanilino]azetidin-1-yl]prop-2-en-1-one
CID 141326168
4-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine
CID 134421040
N-[1-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]propane-1-sulfonamide
CID 175593840
N-(3-phenoxyphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673234
N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53319302
5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 175115468
N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide
CID 164617443
4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenol
CID 155203648
N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
CID 164615213
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-fluoroprop-2-enamide
CID 162656842
5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide
CID 86292116

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide (CID 170552962) is N-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide is O=C(Nc1cccc(Oc2nc(Nc3cnn(C4CCNCC4)c3)ncc2Cl)c1)C1CC1(F)F.
What is the InChIKey of N-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is SDJOJYGDCNGZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N7O2/c23-18-11-27-21(30-14-10-28-32(12-14)15-4-6-26-7-5-15)31-20(18)34-16-3-1-2-13(8-16)29-19(33)17-9-22(17,24)25/h1-3,8,10-12,15,17,26H,4-7,9H2,(H,29,33)(H,27,30,31).
What are the key properties of N-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide?
N-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 489.91 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 170552962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).