6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

C22H24FN5O2 — CID 123733272

IUPAC6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCc1ccc(N2C=C3C=C(c4cccc(OC[C@H](F)CN)c4)NC3NC2=O)cc1
InChIInChI=1S/C22H24FN5O2/c23-17(11-25)13-30-19-3-1-2-15(8-19)20-9-16-12-28(22(29)27-21(16)26-20)18-6-4-14(10-24)5-7-18/h1-9,12,17,21,26H,10-11,13,24-25H2,(H,27,29)/t17-,21?/m1/s1
InChIKeyBSQRPTKMUCLNBO-OQHSHRKDSA-N
MW409.47 g/mol
LogP2.20
Rot. Bonds7

About 6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 123733272) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID123733272
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCc1ccc(N2C=C3C=C(c4cccc(OC[C@H](F)CN)c4)NC3NC2=O)cc1
InChIInChI=1S/C22H24FN5O2/c23-17(11-25)13-30-19-3-1-2-15(8-19)20-9-16-12-28(22(29)27-21(16)26-20)18-6-4-14(10-24)5-7-18/h1-9,12,17,21,26H,10-11,13,24-25H2,(H,27,29)/t17-,21?/m1/s1
InChIKeyBSQRPTKMUCLNBO-OQHSHRKDSA-N
XLogP2.20
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (CID 123733272) is 6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is NCc1ccc(N2C=C3C=C(c4cccc(OC[C@H](F)CN)c4)NC3NC2=O)cc1.
What is the InChIKey of 6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is BSQRPTKMUCLNBO-OQHSHRKDSA-N. The full InChI is InChI=1S/C22H24FN5O2/c23-17(11-25)13-30-19-3-1-2-15(8-19)20-9-16-12-28(22(29)27-21(16)26-20)18-6-4-14(10-24)5-7-18/h1-9,12,17,21,26H,10-11,13,24-25H2,(H,27,29)/t17-,21?/m1/s1.
What are the key properties of 6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 409.47 g/mol, XLogP of 2.20, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 123733272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).