3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide

C24H29N9O — CID 70909648

IUPAC3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1ncnc2cnc(N(C)C)nc12
InChIInChI=1S/C24H29N9O/c1-14-8-9-15(28-22(34)18-11-19(24(2,3)4)31-33(18)7)10-16(14)29-21-20-17(26-13-27-21)12-25-23(30-20)32(5)6/h8-13H,1-7H3,(H,28,34)(H,26,27,29)
InChIKeyJIOXIDCOYIMVNW-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.82
Rot. Bonds5

About 3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide (PubChem CID 70909648) has the molecular formula C24H29N9O and a molecular weight of 459.56 g/mol. Its IUPAC name is 3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide
PubChem CID70909648
Molecular FormulaC24H29N9O
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Name3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1ncnc2cnc(N(C)C)nc12
InChIInChI=1S/C24H29N9O/c1-14-8-9-15(28-22(34)18-11-19(24(2,3)4)31-33(18)7)10-16(14)29-21-20-17(26-13-27-21)12-25-23(30-20)32(5)6/h8-13H,1-7H3,(H,28,34)(H,26,27,29)
InChIKeyJIOXIDCOYIMVNW-UHFFFAOYSA-N
XLogP3.82
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-tert-butyl-2-methoxy-N-[4-methyl-3-[[6-[methyl-[3-(methylamino)propyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]benzamide
CID 129147264
3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide
CID 25069837
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CID 95744342
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N-(3-butanoylphenyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
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2-(3-tert-butyl-1-methylpyrazol-5-yl)-N-(4-methylphenyl)-2-oxoacetamide
CID 174498929
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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide (CID 70909648) is 3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1ncnc2cnc(N(C)C)nc12.
What is the InChIKey of 3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is JIOXIDCOYIMVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O/c1-14-8-9-15(28-22(34)18-11-19(24(2,3)4)31-33(18)7)10-16(14)29-21-20-17(26-13-27-21)12-25-23(30-20)32(5)6/h8-13H,1-7H3,(H,28,34)(H,26,27,29).
What are the key properties of 3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 459.56 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[3-[[6-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 70909648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).