(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

C18H22ClN7O3 — CID 68783195

IUPAC(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
SMILESNC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(C[C@H](O)CO)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H22ClN7O3/c19-13-5-21-18(23-11-4-22-26(6-11)7-12(28)8-27)25-17(13)24-15-10-2-1-9(3-10)14(15)16(20)29/h1-2,4-6,9-10,12,14-15,27-28H,3,7-8H2,(H2,20,29)(H2,21,23,24,25)/t9-,10+,12+,14+,15-/m1/s1
InChIKeyDFGVHLXQKKXNQR-XBMQVOARSA-N
MW419.87 g/mol
LogP0.51
Rot. Bonds8

About (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

(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 (PubChem CID 68783195) has the molecular formula C18H22ClN7O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68783195
Molecular FormulaC18H22ClN7O3
Molecular Weight419.87 g/mol
Exact Mass419.15
IUPAC Name(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
SMILESNC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(C[C@H](O)CO)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H22ClN7O3/c19-13-5-21-18(23-11-4-22-26(6-11)7-12(28)8-27)25-17(13)24-15-10-2-1-9(3-10)14(15)16(20)29/h1-2,4-6,9-10,12,14-15,27-28H,3,7-8H2,(H2,20,29)(H2,21,23,24,25)/t9-,10+,12+,14+,15-/m1/s1
InChIKeyDFGVHLXQKKXNQR-XBMQVOARSA-N
XLogP0.51
TPSA151.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(C[C@H](O)CO)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is DFGVHLXQKKXNQR-XBMQVOARSA-N. The full InChI is InChI=1S/C18H22ClN7O3/c19-13-5-21-18(23-11-4-22-26(6-11)7-12(28)8-27)25-17(13)24-15-10-2-1-9(3-10)14(15)16(20)29/h1-2,4-6,9-10,12,14-15,27-28H,3,7-8H2,(H2,20,29)(H2,21,23,24,25)/t9-,10+,12+,14+,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.87 g/mol, XLogP of 0.51, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68783195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).