(3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine

C22H29N7O — CID 178025201

IUPAC(3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine
SMILESCc1ncnc(N2CCN(Cc3nc4ccc(N5CC[C@H](N)C5)cc4o3)CC2)c1C
InChIInChI=1S/C22H29N7O/c1-15-16(2)24-14-25-22(15)28-9-7-27(8-10-28)13-21-26-19-4-3-18(11-20(19)30-21)29-6-5-17(23)12-29/h3-4,11,14,17H,5-10,12-13,23H2,1-2H3/t17-/m0/s1
InChIKeyNIDYQDHJHCVLLV-KRWDZBQOSA-N
MW407.52 g/mol
LogP2.09
Rot. Bonds4

About (3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine

(3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine (PubChem CID 178025201) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is (3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine
PubChem CID178025201
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name(3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine
SMILESCc1ncnc(N2CCN(Cc3nc4ccc(N5CC[C@H](N)C5)cc4o3)CC2)c1C
InChIInChI=1S/C22H29N7O/c1-15-16(2)24-14-25-22(15)28-9-7-27(8-10-28)13-21-26-19-4-3-18(11-20(19)30-21)29-6-5-17(23)12-29/h3-4,11,14,17H,5-10,12-13,23H2,1-2H3/t17-/m0/s1
InChIKeyNIDYQDHJHCVLLV-KRWDZBQOSA-N
XLogP2.09
TPSA87.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine (CID 178025201) is (3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine is Cc1ncnc(N2CCN(Cc3nc4ccc(N5CC[C@H](N)C5)cc4o3)CC2)c1C.
What is the InChIKey of (3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine?
The InChIKey is NIDYQDHJHCVLLV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N7O/c1-15-16(2)24-14-25-22(15)28-9-7-27(8-10-28)13-21-26-19-4-3-18(11-20(19)30-21)29-6-5-17(23)12-29/h3-4,11,14,17H,5-10,12-13,23H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine?
(3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine has a molecular weight of 407.52 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine is sourced from PubChem (CID 178025201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).