4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

C22H24FN9O — CID 66550068

IUPAC4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(N)nc3)nc(N3CC4CCC(N)C4C3)c12
InChIInChI=1S/C22H24FN9O/c1-26-16-5-11(23)4-13-17-19(29-18(13)16)30-22(33-12-6-27-21(25)28-7-12)31-20(17)32-8-10-2-3-15(24)14(10)9-32/h4-7,10,14-15,26H,2-3,8-9,24H2,1H3,(H2,25,27,28)(H,29,30,31)
InChIKeyUTNHIRQHHLGVDN-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.63
Rot. Bonds4

About 4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 66550068) has the molecular formula C22H24FN9O and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID66550068
Molecular FormulaC22H24FN9O
Molecular Weight449.49 g/mol
Exact Mass449.21
IUPAC Name4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(N)nc3)nc(N3CC4CCC(N)C4C3)c12
InChIInChI=1S/C22H24FN9O/c1-26-16-5-11(23)4-13-17-19(29-18(13)16)30-22(33-12-6-27-21(25)28-7-12)31-20(17)32-8-10-2-3-15(24)14(10)9-32/h4-7,10,14-15,26H,2-3,8-9,24H2,1H3,(H2,25,27,28)(H,29,30,31)
InChIKeyUTNHIRQHHLGVDN-UHFFFAOYSA-N
XLogP2.63
TPSA143.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (CID 66550068) is 4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(N)nc3)nc(N3CC4CCC(N)C4C3)c12.
What is the InChIKey of 4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is UTNHIRQHHLGVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN9O/c1-26-16-5-11(23)4-13-17-19(29-18(13)16)30-22(33-12-6-27-21(25)28-7-12)31-20(17)32-8-10-2-3-15(24)14(10)9-32/h4-7,10,14-15,26H,2-3,8-9,24H2,1H3,(H2,25,27,28)(H,29,30,31).
What are the key properties of 4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 449.49 g/mol, XLogP of 2.63, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 66550068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).