N-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H34F2N12O3 — CID 155058349

IUPACN-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCNc1cc(Nc2cc(C)cc(CCNC(=O)c3cnn4c(NC)cc(Nc5cc(F)cc(F)c5OC)nc34)c2)nc2c(C(N)=O)cnn12
InChIInChI=1S/C33H34F2N12O3/c1-5-38-28-14-25(44-31-21(30(36)48)15-40-47(28)31)42-20-9-17(2)8-18(10-20)6-7-39-33(49)22-16-41-46-27(37-3)13-26(45-32(22)46)43-24-12-19(34)11-23(35)29(24)50-4/h8-16,37-38H,5-7H2,1-4H3,(H2,36,48)(H,39,49)(H,42,44)(H,43,45)
InChIKeyXGCNAHLRJDCPHO-UHFFFAOYSA-N
MW684.71 g/mol
LogP4.40
Rot. Bonds13

About N-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155058349) has the molecular formula C33H34F2N12O3 and a molecular weight of 684.71 g/mol. Its IUPAC name is N-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155058349
Molecular FormulaC33H34F2N12O3
Molecular Weight684.71 g/mol
Exact Mass684.28
IUPAC NameN-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCNc1cc(Nc2cc(C)cc(CCNC(=O)c3cnn4c(NC)cc(Nc5cc(F)cc(F)c5OC)nc34)c2)nc2c(C(N)=O)cnn12
InChIInChI=1S/C33H34F2N12O3/c1-5-38-28-14-25(44-31-21(30(36)48)15-40-47(28)31)42-20-9-17(2)8-18(10-20)6-7-39-33(49)22-16-41-46-27(37-3)13-26(45-32(22)46)43-24-12-19(34)11-23(35)29(24)50-4/h8-16,37-38H,5-7H2,1-4H3,(H2,36,48)(H,39,49)(H,42,44)(H,43,45)
InChIKeyXGCNAHLRJDCPHO-UHFFFAOYSA-N
XLogP4.40
TPSA189.92 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.71
LogP ≤ 54.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze N-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155058349) is N-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCNc1cc(Nc2cc(C)cc(CCNC(=O)c3cnn4c(NC)cc(Nc5cc(F)cc(F)c5OC)nc34)c2)nc2c(C(N)=O)cnn12.
What is the InChIKey of N-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XGCNAHLRJDCPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N12O3/c1-5-38-28-14-25(44-31-21(30(36)48)15-40-47(28)31)42-20-9-17(2)8-18(10-20)6-7-39-33(49)22-16-41-46-27(37-3)13-26(45-32(22)46)43-24-12-19(34)11-23(35)29(24)50-4/h8-16,37-38H,5-7H2,1-4H3,(H2,36,48)(H,39,49)(H,42,44)(H,43,45).
What are the key properties of N-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 684.71 g/mol, XLogP of 4.40, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[3-carbamoyl-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-methylphenyl]ethyl]-5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155058349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).