N-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide

C25H26ClN7O2 — CID 156865497

IUPACN-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCc2cccc(N)c2)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1
InChIInChI=1S/C25H26ClN7O2/c1-15(2)33-14-18(12-30-33)23-20(26)13-29-25(32-23)31-21-8-7-17(10-22(21)35-3)24(34)28-11-16-5-4-6-19(27)9-16/h4-10,12-15H,11,27H2,1-3H3,(H,28,34)(H,29,31,32)
InChIKeyYVMQOFARFSHFFP-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.84
Rot. Bonds8

About N-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide

N-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide (PubChem CID 156865497) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide
PubChem CID156865497
Molecular FormulaC25H26ClN7O2
Molecular Weight491.98 g/mol
Exact Mass491.18
IUPAC NameN-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCc2cccc(N)c2)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1
InChIInChI=1S/C25H26ClN7O2/c1-15(2)33-14-18(12-30-33)23-20(26)13-29-25(32-23)31-21-8-7-17(10-22(21)35-3)24(34)28-11-16-5-4-6-19(27)9-16/h4-10,12-15H,11,27H2,1-3H3,(H,28,34)(H,29,31,32)
InChIKeyYVMQOFARFSHFFP-UHFFFAOYSA-N
XLogP4.84
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 156865474
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-methoxy-N-(2-methoxyphenyl)benzamide
CID 156865418
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]-3-methoxy-N-methyl-N-propan-2-ylbenzamide
CID 156865471
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]-N-(3-fluorophenyl)-3-methoxybenzamide
CID 156865453
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-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 167428507
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione
CID 168838686
N-[2-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-ethylphenyl]-2-methoxybenzamide
CID 168838738
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 168838741

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide (CID 156865497) is N-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide is COc1cc(C(=O)NCc2cccc(N)c2)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide?
The InChIKey is YVMQOFARFSHFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-15(2)33-14-18(12-30-33)23-20(26)13-29-25(32-23)31-21-8-7-17(10-22(21)35-3)24(34)28-11-16-5-4-6-19(27)9-16/h4-10,12-15H,11,27H2,1-3H3,(H,28,34)(H,29,31,32).
What are the key properties of N-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide?
N-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide has a molecular weight of 491.98 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide is sourced from PubChem (CID 156865497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).