[(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate

C16H16ClN5O3 — CID 69153381

IUPAC[(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate
SMILESCNC(=O)O[C@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1
InChIInChI=1S/C16H16ClN5O3/c1-19-16(23)24-9-4-5-22(7-9)14-13-12(20-15(18)21-14)10-6-8(17)2-3-11(10)25-13/h2-3,6,9H,4-5,7H2,1H3,(H,19,23)(H2,18,20,21)/t9-/m0/s1
InChIKeyZBPTVRVUZJNCFI-VIFPVBQESA-N
MW361.79 g/mol
LogP2.55
Rot. Bonds2

About [(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate

[(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate (PubChem CID 69153381) has the molecular formula C16H16ClN5O3 and a molecular weight of 361.79 g/mol. Its IUPAC name is [(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate
PubChem CID69153381
Molecular FormulaC16H16ClN5O3
Molecular Weight361.79 g/mol
Exact Mass361.09
IUPAC Name[(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate
SMILESCNC(=O)O[C@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1
InChIInChI=1S/C16H16ClN5O3/c1-19-16(23)24-9-4-5-22(7-9)14-13-12(20-15(18)21-14)10-6-8(17)2-3-11(10)25-13/h2-3,6,9H,4-5,7H2,1H3,(H,19,23)(H2,18,20,21)/t9-/m0/s1
InChIKeyZBPTVRVUZJNCFI-VIFPVBQESA-N
XLogP2.55
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67431405
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 53476461
8-chloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;dihydrochloride
CID 24946753
8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 67456350
N-[8-chloro-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]acetamide
CID 24758547
8-chloro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 70988518
8-methyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24738896
8,9-dichloro-4-[3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 74326567
4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24826357
8-bromo-4-[(3S)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24946004
8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane
CID 160815149
4-[(3S)-3-aminopiperidin-1-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane
CID 158519057

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate?
The IUPAC name of [(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate (CID 69153381) is [(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate.
What is the SMILES notation for [(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate?
The canonical SMILES for [(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate is CNC(=O)O[C@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1.
What is the InChIKey of [(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate?
The InChIKey is ZBPTVRVUZJNCFI-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16ClN5O3/c1-19-16(23)24-9-4-5-22(7-9)14-13-12(20-15(18)21-14)10-6-8(17)2-3-11(10)25-13/h2-3,6,9H,4-5,7H2,1H3,(H,19,23)(H2,18,20,21)/t9-/m0/s1.
What are the key properties of [(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate?
[(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate has a molecular weight of 361.79 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate is sourced from PubChem (CID 69153381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).