N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide

C28H33N11O — CID 166628713

IUPACN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCc1cc(Nc2cc(-c3cnn(C)c3)nc(Nc3ccc(CC(=O)Nc4cc(C(C)(C)C)nn4C)cc3)n2)n[nH]1
InChIInChI=1S/C28H33N11O/c1-17-11-24(36-35-17)32-23-13-21(19-15-29-38(5)16-19)31-27(33-23)30-20-9-7-18(8-10-20)12-26(40)34-25-14-22(28(2,3)4)37-39(25)6/h7-11,13-16H,12H2,1-6H3,(H,34,40)(H3,30,31,32,33,35,36)
InChIKeyKNTAWIKHUQRRKY-UHFFFAOYSA-N
MW539.65 g/mol
LogP4.61
Rot. Bonds8

About N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 166628713) has the molecular formula C28H33N11O and a molecular weight of 539.65 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID166628713
Molecular FormulaC28H33N11O
Molecular Weight539.65 g/mol
Exact Mass539.29
IUPAC NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCc1cc(Nc2cc(-c3cnn(C)c3)nc(Nc3ccc(CC(=O)Nc4cc(C(C)(C)C)nn4C)cc3)n2)n[nH]1
InChIInChI=1S/C28H33N11O/c1-17-11-24(36-35-17)32-23-13-21(19-15-29-38(5)16-19)31-27(33-23)30-20-9-7-18(8-10-20)12-26(40)34-25-14-22(28(2,3)4)37-39(25)6/h7-11,13-16H,12H2,1-6H3,(H,34,40)(H3,30,31,32,33,35,36)
InChIKeyKNTAWIKHUQRRKY-UHFFFAOYSA-N
XLogP4.61
TPSA143.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (CID 166628713) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide is Cc1cc(Nc2cc(-c3cnn(C)c3)nc(Nc3ccc(CC(=O)Nc4cc(C(C)(C)C)nn4C)cc3)n2)n[nH]1.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is KNTAWIKHUQRRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N11O/c1-17-11-24(36-35-17)32-23-13-21(19-15-29-38(5)16-19)31-27(33-23)30-20-9-7-18(8-10-20)12-26(40)34-25-14-22(28(2,3)4)37-39(25)6/h7-11,13-16H,12H2,1-6H3,(H,34,40)(H3,30,31,32,33,35,36).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 539.65 g/mol, XLogP of 4.61, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 166628713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).