4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C17H17ClF3N5O3 — CID 67431405

IUPAC4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNCC1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16ClN5O.C2HF3O2/c16-9-1-2-11-10(5-9)12-13(22-11)14(20-15(18)19-12)21-4-3-8(6-17)7-21;3-2(4,5)1(6)7/h1-2,5,8H,3-4,6-7,17H2,(H2,18,19,20);(H,6,7)
InChIKeyZZXCGILZSSOBJO-UHFFFAOYSA-N
MW431.80 g/mol
LogP3.03
Rot. Bonds2

About 4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 67431405) has the molecular formula C17H17ClF3N5O3 and a molecular weight of 431.80 g/mol. Its IUPAC name is 4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID67431405
Molecular FormulaC17H17ClF3N5O3
Molecular Weight431.80 g/mol
Exact Mass431.10
IUPAC Name4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNCC1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16ClN5O.C2HF3O2/c16-9-1-2-11-10(5-9)12-13(22-11)14(20-15(18)19-12)21-4-3-8(6-17)7-21;3-2(4,5)1(6)7/h1-2,5,8H,3-4,6-7,17H2,(H2,18,19,20);(H,6,7)
InChIKeyZZXCGILZSSOBJO-UHFFFAOYSA-N
XLogP3.03
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.80
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 67431405) is 4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is NCC1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ZZXCGILZSSOBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O.C2HF3O2/c16-9-1-2-11-10(5-9)12-13(22-11)14(20-15(18)19-12)21-4-3-8(6-17)7-21;3-2(4,5)1(6)7/h1-2,5,8H,3-4,6-7,17H2,(H2,18,19,20);(H,6,7).
What are the key properties of 4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 431.80 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67431405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).