6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide

C21H29N7O2 — CID 134402257

IUPAC6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide
SMILESCCn1c(C(=O)NC(C)C2CC2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H29N7O2/c1-3-28-18-16(26-19(28)20(29)24-12(2)13-4-5-13)17(22-11-23-18)25-15-8-9-27(10-15)21(30)14-6-7-14/h11-15H,3-10H2,1-2H3,(H,24,29)(H,22,23,25)/t12?,15-/m0/s1
InChIKeySLQUCRVMPKORMW-CVRLYYSRSA-N
MW411.51 g/mol
LogP1.80
Rot. Bonds7

About 6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide

6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide (PubChem CID 134402257) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide.

Molecular Properties

Compound Name6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide
PubChem CID134402257
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide
SMILESCCn1c(C(=O)NC(C)C2CC2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H29N7O2/c1-3-28-18-16(26-19(28)20(29)24-12(2)13-4-5-13)17(22-11-23-18)25-15-8-9-27(10-15)21(30)14-6-7-14/h11-15H,3-10H2,1-2H3,(H,24,29)(H,22,23,25)/t12?,15-/m0/s1
InChIKeySLQUCRVMPKORMW-CVRLYYSRSA-N
XLogP1.80
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide?
The IUPAC name of 6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide (CID 134402257) is 6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide.
What is the SMILES notation for 6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide?
The canonical SMILES for 6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide is CCn1c(C(=O)NC(C)C2CC2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of 6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide?
The InChIKey is SLQUCRVMPKORMW-CVRLYYSRSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-3-28-18-16(26-19(28)20(29)24-12(2)13-4-5-13)17(22-11-23-18)25-15-8-9-27(10-15)21(30)14-6-7-14/h11-15H,3-10H2,1-2H3,(H,24,29)(H,22,23,25)/t12?,15-/m0/s1.
What are the key properties of 6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide?
6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide is sourced from PubChem (CID 134402257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).