[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone

C23H28ClN7O2 — CID 167428507

IUPAC[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1
InChIInChI=1S/C23H28ClN7O2/c1-15(2)31-14-17(12-26-31)21-18(24)13-25-23(28-21)27-19-6-5-16(11-20(19)33-4)22(32)30-9-7-29(3)8-10-30/h5-6,11-15H,7-10H2,1-4H3,(H,25,27,28)
InChIKeyLBKABLCZGQBRIZ-UHFFFAOYSA-N
MW469.98 g/mol
LogP3.71
Rot. Bonds6

About [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 167428507) has the molecular formula C23H28ClN7O2 and a molecular weight of 469.98 g/mol. Its IUPAC name is [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID167428507
Molecular FormulaC23H28ClN7O2
Molecular Weight469.98 g/mol
Exact Mass469.20
IUPAC Name[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1
InChIInChI=1S/C23H28ClN7O2/c1-15(2)31-14-17(12-26-31)21-18(24)13-25-23(28-21)27-19-6-5-16(11-20(19)33-4)22(32)30-9-7-29(3)8-10-30/h5-6,11-15H,7-10H2,1-4H3,(H,25,27,28)
InChIKeyLBKABLCZGQBRIZ-UHFFFAOYSA-N
XLogP3.71
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.98
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[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-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-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 167428529
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methyl-N-propan-2-ylbenzamide
CID 156865471
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-methoxy-N-(2-methoxyphenyl)benzamide
CID 156865418
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-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 156865465
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 156865474
N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 156865523
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-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (CID 167428507) is [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is COc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1.
What is the InChIKey of [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LBKABLCZGQBRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O2/c1-15(2)31-14-17(12-26-31)21-18(24)13-25-23(28-21)27-19-6-5-16(11-20(19)33-4)22(32)30-9-7-29(3)8-10-30/h5-6,11-15H,7-10H2,1-4H3,(H,25,27,28).
What are the key properties of [4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 469.98 g/mol, XLogP of 3.71, 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-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 167428507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).