(3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

C18H28N10O — CID 137148760

IUPAC(3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCCN(N)/N=C(\N)NC(=O)N1C[C@H]2CC(N(C)c3ncnc4[nH]ccc34)C[C@H]2C1
InChIInChI=1S/C18H28N10O/c1-3-28(20)25-17(19)24-18(29)27-8-11-6-13(7-12(11)9-27)26(2)16-14-4-5-21-15(14)22-10-23-16/h4-5,10-13H,3,6-9,20H2,1-2H3,(H,21,22,23)(H3,19,24,25,29)/t11-,12+,13?
InChIKeyOCEQAQZMULNAMY-FUNVUKJBSA-N
MW400.49 g/mol
LogP0.24
Rot. Bonds4

About (3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

(3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (PubChem CID 137148760) has the molecular formula C18H28N10O and a molecular weight of 400.49 g/mol. Its IUPAC name is (3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
PubChem CID137148760
Molecular FormulaC18H28N10O
Molecular Weight400.49 g/mol
Exact Mass400.24
IUPAC Name(3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCCN(N)/N=C(\N)NC(=O)N1C[C@H]2CC(N(C)c3ncnc4[nH]ccc34)C[C@H]2C1
InChIInChI=1S/C18H28N10O/c1-3-28(20)25-17(19)24-18(29)27-8-11-6-13(7-12(11)9-27)26(2)16-14-4-5-21-15(14)22-10-23-16/h4-5,10-13H,3,6-9,20H2,1-2H3,(H,21,22,23)(H3,19,24,25,29)/t11-,12+,13?
InChIKeyOCEQAQZMULNAMY-FUNVUKJBSA-N
XLogP0.24
TPSA144.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide with MolForge

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Related Compounds

1-[5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 78137425
5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 78136864
2-hydroxy-2-methyl-1-[5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one
CID 78136862
1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyliminopropan-1-one
CID 135299940
[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-hydroxycyclopropyl)methanone
CID 71620802
1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2H-tetrazol-5-yl)ethanone
CID 71620800
1-[5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2H-tetrazol-5-yl)ethanone
CID 78136863
tert-butyl (3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71622026
5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate
CID 135190947
(3aR)-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 135191172
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(methyl (4aS,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate);hydrochloride
CID 159148034
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (CID 137148760) is (3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is CCN(N)/N=C(\N)NC(=O)N1C[C@H]2CC(N(C)c3ncnc4[nH]ccc34)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is OCEQAQZMULNAMY-FUNVUKJBSA-N. The full InChI is InChI=1S/C18H28N10O/c1-3-28(20)25-17(19)24-18(29)27-8-11-6-13(7-12(11)9-27)26(2)16-14-4-5-21-15(14)22-10-23-16/h4-5,10-13H,3,6-9,20H2,1-2H3,(H,21,22,23)(H3,19,24,25,29)/t11-,12+,13?.
What are the key properties of (3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
(3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 400.49 g/mol, XLogP of 0.24, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[(E)-N'-[amino(ethyl)amino]carbamimidoyl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 137148760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).