(1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide

C21H29ClN8O2 — CID 68785928

IUPAC(1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1Nc1nc(Nc2cnn(CCN3CCOCC3)c2)ncc1Cl
InChIInChI=1S/C21H29ClN8O2/c22-16-11-24-21(26-15-10-25-30(12-15)4-3-29-5-7-32-8-6-29)28-20(16)27-18-14-2-1-13(9-14)17(18)19(23)31/h10-14,17-18H,1-9H2,(H2,23,31)(H2,24,26,27,28)/t13-,14+,17+,18-/m0/s1
InChIKeyIYEAGLHMVUYANW-JFTQMJAMSA-N
MW460.97 g/mol
LogP1.71
Rot. Bonds8

About (1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 68785928) has the molecular formula C21H29ClN8O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID68785928
Molecular FormulaC21H29ClN8O2
Molecular Weight460.97 g/mol
Exact Mass460.21
IUPAC Name(1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1Nc1nc(Nc2cnn(CCN3CCOCC3)c2)ncc1Cl
InChIInChI=1S/C21H29ClN8O2/c22-16-11-24-21(26-15-10-25-30(12-15)4-3-29-5-7-32-8-6-29)28-20(16)27-18-14-2-1-13(9-14)17(18)19(23)31/h10-14,17-18H,1-9H2,(H2,23,31)(H2,24,26,27,28)/t13-,14+,17+,18-/m0/s1
InChIKeyIYEAGLHMVUYANW-JFTQMJAMSA-N
XLogP1.71
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,3R,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 68782417
1-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 123890278
(1S,2R,3S,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 68781562
(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-phenylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68782816
(1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 70690992
(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68783195
(1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68781032
5-chloro-2-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 166452178
3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 123898196
1-[4-[[5-chloro-4-[(2-cyclopropylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 126665329
(1S,4R)-3-[[5-chloro-2-[[(7S)-4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 134693061
(1R,2R,3S,4S)-3-[[5-chloro-2-[[(7R)-4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 125121498

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 68785928) is (1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide is NC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1Nc1nc(Nc2cnn(CCN3CCOCC3)c2)ncc1Cl.
What is the InChIKey of (1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is IYEAGLHMVUYANW-JFTQMJAMSA-N. The full InChI is InChI=1S/C21H29ClN8O2/c22-16-11-24-21(26-15-10-25-30(12-15)4-3-29-5-7-32-8-6-29)28-20(16)27-18-14-2-1-13(9-14)17(18)19(23)31/h10-14,17-18H,1-9H2,(H2,23,31)(H2,24,26,27,28)/t13-,14+,17+,18-/m0/s1.
What are the key properties of (1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 460.97 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 68785928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).