(2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid

C30H32F2N8O5 — CID 170305682

IUPAC(2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid
SMILESCOc1ccc(CNc2cc(Nc3cc(OC4CC4)c(-c4cnn(C[C@H]5CCN5C(=O)O)c4)cn3)nc(C(F)F)n2)c(OC)c1
InChIInChI=1S/C30H32F2N8O5/c1-43-21-4-3-17(23(9-21)44-2)12-33-26-11-27(38-29(37-26)28(31)32)36-25-10-24(45-20-5-6-20)22(14-34-25)18-13-35-39(15-18)16-19-7-8-40(19)30(41)42/h3-4,9-11,13-15,19-20,28H,5-8,12,16H2,1-2H3,(H,41,42)(H2,33,34,36,37,38)/t19-/m1/s1
InChIKeyWVJGZHFWHRUJES-LJQANCHMSA-N
MW622.63 g/mol
LogP5.34
Rot. Bonds13

About (2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid

(2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid (PubChem CID 170305682) has the molecular formula C30H32F2N8O5 and a molecular weight of 622.63 g/mol. Its IUPAC name is (2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid
PubChem CID170305682
Molecular FormulaC30H32F2N8O5
Molecular Weight622.63 g/mol
Exact Mass622.25
IUPAC Name(2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid
SMILESCOc1ccc(CNc2cc(Nc3cc(OC4CC4)c(-c4cnn(C[C@H]5CCN5C(=O)O)c4)cn3)nc(C(F)F)n2)c(OC)c1
InChIInChI=1S/C30H32F2N8O5/c1-43-21-4-3-17(23(9-21)44-2)12-33-26-11-27(38-29(37-26)28(31)32)36-25-10-24(45-20-5-6-20)22(14-34-25)18-13-35-39(15-18)16-19-7-8-40(19)30(41)42/h3-4,9-11,13-15,19-20,28H,5-8,12,16H2,1-2H3,(H,41,42)(H2,33,34,36,37,38)/t19-/m1/s1
InChIKeyWVJGZHFWHRUJES-LJQANCHMSA-N
XLogP5.34
TPSA148.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.63
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid (CID 170305682) is (2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid is COc1ccc(CNc2cc(Nc3cc(OC4CC4)c(-c4cnn(C[C@H]5CCN5C(=O)O)c4)cn3)nc(C(F)F)n2)c(OC)c1.
What is the InChIKey of (2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid?
The InChIKey is WVJGZHFWHRUJES-LJQANCHMSA-N. The full InChI is InChI=1S/C30H32F2N8O5/c1-43-21-4-3-17(23(9-21)44-2)12-33-26-11-27(38-29(37-26)28(31)32)36-25-10-24(45-20-5-6-20)22(14-34-25)18-13-35-39(15-18)16-19-7-8-40(19)30(41)42/h3-4,9-11,13-15,19-20,28H,5-8,12,16H2,1-2H3,(H,41,42)(H2,33,34,36,37,38)/t19-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid?
(2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid has a molecular weight of 622.63 g/mol, XLogP of 5.34, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 170305682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).