methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate

C21H29N7O4 — CID 165002851

IUPACmethyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H29N7O4/c1-21(2,3)32-20(30)28-9-7-27(8-10-28)19-22-15(18(29)31-4)12-16(24-19)23-17-11-14(25-26-17)13-5-6-13/h11-13H,5-10H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyYYGBTXGAIILWBR-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.66
Rot. Bonds5

About methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate

methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate (PubChem CID 165002851) has the molecular formula C21H29N7O4 and a molecular weight of 443.51 g/mol. Its IUPAC name is methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate
PubChem CID165002851
Molecular FormulaC21H29N7O4
Molecular Weight443.51 g/mol
Exact Mass443.23
IUPAC Namemethyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H29N7O4/c1-21(2,3)32-20(30)28-9-7-27(8-10-28)19-22-15(18(29)31-4)12-16(24-19)23-17-11-14(25-26-17)13-5-6-13/h11-13H,5-10H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyYYGBTXGAIILWBR-UHFFFAOYSA-N
XLogP2.66
TPSA125.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167154891
tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine
CID 164962703
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
CID 166070921
methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate
CID 165050836
tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 170132149
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-(5-piperidin-3-yl-1H-pyrazol-3-yl)piperazine-1-carboxylate
CID 126817959
6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 171767601
methyl 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 168758594
tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate
CID 168910195
tert-butyl 4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxylate
CID 11992996
tert-butyl N-[1-[(3R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethenyl]carbamate
CID 170133122

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate (CID 165002851) is methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is YYGBTXGAIILWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O4/c1-21(2,3)32-20(30)28-9-7-27(8-10-28)19-22-15(18(29)31-4)12-16(24-19)23-17-11-14(25-26-17)13-5-6-13/h11-13H,5-10H2,1-4H3,(H2,22,23,24,25,26).
What are the key properties of methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate?
methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 443.51 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 165002851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).