6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C22H26N6O3 — CID 70141882

IUPAC6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1CN(c2nc(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)nc3ccoc23)C[C@@H]1CN
InChIInChI=1S/C22H26N6O3/c1-12-10-28(11-13(12)9-23)19-18-15(6-7-30-18)26-21(27-19)24-14-4-5-17-16(8-14)25-20(29)22(2,3)31-17/h4-8,12-13H,9-11,23H2,1-3H3,(H,25,29)(H,24,26,27)/t12-,13+/m1/s1
InChIKeyNWMSZFVUPQOMJA-OLZOCXBDSA-N
MW422.49 g/mol
LogP3.11
Rot. Bonds4

About 6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 70141882) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID70141882
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1CN(c2nc(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)nc3ccoc23)C[C@@H]1CN
InChIInChI=1S/C22H26N6O3/c1-12-10-28(11-13(12)9-23)19-18-15(6-7-30-18)26-21(27-19)24-14-4-5-17-16(8-14)25-20(29)22(2,3)31-17/h4-8,12-13H,9-11,23H2,1-3H3,(H,25,29)(H,24,26,27)/t12-,13+/m1/s1
InChIKeyNWMSZFVUPQOMJA-OLZOCXBDSA-N
XLogP3.11
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 70141882) is 6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is C[C@@H]1CN(c2nc(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)nc3ccoc23)C[C@@H]1CN.
What is the InChIKey of 6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is NWMSZFVUPQOMJA-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-12-10-28(11-13(12)9-23)19-18-15(6-7-30-18)26-21(27-19)24-14-4-5-17-16(8-14)25-20(29)22(2,3)31-17/h4-8,12-13H,9-11,23H2,1-3H3,(H,25,29)(H,24,26,27)/t12-,13+/m1/s1.
What are the key properties of 6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 422.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(3S,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 70141882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).