(2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide

C25H30FN11O — CID 156777029

IUPAC(2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCN(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)[C@H](C)C2)n1
InChIInChI=1S/C25H30FN11O/c1-15-9-21(31-22-10-16(2)33-34-22)32-24(29-15)35-7-8-36(17(3)13-35)25(38)30-18(4)19-5-6-23(27-11-19)37-14-20(26)12-28-37/h5-6,9-12,14,17-18H,7-8,13H2,1-4H3,(H,30,38)(H2,29,31,32,33,34)/t17-,18+/m1/s1
InChIKeyBVZMMHDQGVSZTC-MSOLQXFVSA-N
MW519.59 g/mol
LogP3.26
Rot. Bonds6

About (2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide

(2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 156777029) has the molecular formula C25H30FN11O and a molecular weight of 519.59 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID156777029
Molecular FormulaC25H30FN11O
Molecular Weight519.59 g/mol
Exact Mass519.26
IUPAC Name(2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCN(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)[C@H](C)C2)n1
InChIInChI=1S/C25H30FN11O/c1-15-9-21(31-22-10-16(2)33-34-22)32-24(29-15)35-7-8-36(17(3)13-35)25(38)30-18(4)19-5-6-23(27-11-19)37-14-20(26)12-28-37/h5-6,9-12,14,17-18H,7-8,13H2,1-4H3,(H,30,38)(H2,29,31,32,33,34)/t17-,18+/m1/s1
InChIKeyBVZMMHDQGVSZTC-MSOLQXFVSA-N
XLogP3.26
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide (CID 156777029) is (2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCN(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)[C@H](C)C2)n1.
What is the InChIKey of (2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is BVZMMHDQGVSZTC-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H30FN11O/c1-15-9-21(31-22-10-16(2)33-34-22)32-24(29-15)35-7-8-36(17(3)13-35)25(38)30-18(4)19-5-6-23(27-11-19)37-14-20(26)12-28-37/h5-6,9-12,14,17-18H,7-8,13H2,1-4H3,(H,30,38)(H2,29,31,32,33,34)/t17-,18+/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide?
(2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 519.59 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 156777029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).