2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole

C32H34ClN5O2S — CID 167461084

IUPAC2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C1=CCCN(C3CC3)C1)C[C@H]2n1cc(-c2nc(Cc3ccccc3)cs2)c2cnc(Cl)nc21
InChIInChI=1S/C32H34ClN5O2S/c1-32(2)39-27-23(20-9-6-12-37(16-20)22-10-11-22)14-26(28(27)40-32)38-17-25(24-15-34-31(33)36-29(24)38)30-35-21(18-41-30)13-19-7-4-3-5-8-19/h3-5,7-9,15,17-18,22-23,26-28H,6,10-14,16H2,1-2H3/t23-,26-,27-,28+/m1/s1
InChIKeyMEQWJDBCLCNGJE-MUUFRUSVSA-N
MW588.18 g/mol
LogP6.67
Rot. Bonds6

About 2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole

2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole (PubChem CID 167461084) has the molecular formula C32H34ClN5O2S and a molecular weight of 588.18 g/mol. Its IUPAC name is 2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole.

Molecular Properties

Compound Name2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole
PubChem CID167461084
Molecular FormulaC32H34ClN5O2S
Molecular Weight588.18 g/mol
Exact Mass587.21
IUPAC Name2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C1=CCCN(C3CC3)C1)C[C@H]2n1cc(-c2nc(Cc3ccccc3)cs2)c2cnc(Cl)nc21
InChIInChI=1S/C32H34ClN5O2S/c1-32(2)39-27-23(20-9-6-12-37(16-20)22-10-11-22)14-26(28(27)40-32)38-17-25(24-15-34-31(33)36-29(24)38)30-35-21(18-41-30)13-19-7-4-3-5-8-19/h3-5,7-9,15,17-18,22-23,26-28H,6,10-14,16H2,1-2H3/t23-,26-,27-,28+/m1/s1
InChIKeyMEQWJDBCLCNGJE-MUUFRUSVSA-N
XLogP6.67
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.18
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole?
The IUPAC name of 2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole (CID 167461084) is 2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole.
What is the SMILES notation for 2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole?
The canonical SMILES for 2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C1=CCCN(C3CC3)C1)C[C@H]2n1cc(-c2nc(Cc3ccccc3)cs2)c2cnc(Cl)nc21.
What is the InChIKey of 2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole?
The InChIKey is MEQWJDBCLCNGJE-MUUFRUSVSA-N. The full InChI is InChI=1S/C32H34ClN5O2S/c1-32(2)39-27-23(20-9-6-12-37(16-20)22-10-11-22)14-26(28(27)40-32)38-17-25(24-15-34-31(33)36-29(24)38)30-35-21(18-41-30)13-19-7-4-3-5-8-19/h3-5,7-9,15,17-18,22-23,26-28H,6,10-14,16H2,1-2H3/t23-,26-,27-,28+/m1/s1.
What are the key properties of 2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole?
2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole has a molecular weight of 588.18 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3aS,4R,6R,6aR)-6-(1-cyclopropyl-3,6-dihydro-2H-pyridin-5-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-5-yl]-4-benzyl-1,3-thiazole is sourced from PubChem (CID 167461084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).